 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/finished/crystal_high_Cu_ligand_NBO.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/finished/crystal_high_Cu_ligand_NBO.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-8640.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      8643.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                27-Jun-2020 
 ******************************************
 %mem=6GB
 %chk=crystal_high_Cu_ligand_NBO.chk
 --------------------------------------------------------------
 # b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) geom=connectivity
 --------------------------------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-6/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7;
 99/5=1,9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     3.65352   2.72296   0.98364 
 O                     3.02938   1.83625   1.62665 
 N                     3.00178   3.68824   0.24986 
 C                     1.54487   3.78835   0.18862 
 C                     0.93917   3.11492  -1.05097 
 O                     1.3172    1.94933  -1.41039 
 N                    -0.02673   3.80371  -1.698 
 H                     1.12414   3.25248   1.04647 
 H                     1.2464    4.84174   0.25262 
 H                     3.5543    4.36363  -0.26413 
 H                    -0.29985   4.70918  -1.33019 
 C                    -0.85327   3.24046  -2.78117 
 H                    -0.8631    3.92128  -3.63942 
 H                    -0.42145   2.28377  -3.08066 
 H                    -1.87398   3.07622  -2.4182 
 C                     5.17206   2.80276   0.99344 
 H                     5.51113   3.04647   2.00707 
 H                     5.5849    1.82116   0.73869 
 H                     5.57249   3.55133   0.30148 
 Cu                    0.66881   0.21992  -0.11589 
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.653515    2.722964    0.983641
      2          8           0        3.029380    1.836251    1.626649
      3          7           0        3.001783    3.688235    0.249862
      4          6           0        1.544867    3.788352    0.188624
      5          6           0        0.939167    3.114924   -1.050966
      6          8           0        1.317198    1.949330   -1.410388
      7          7           0       -0.026733    3.803707   -1.698001
      8          1           0        1.124135    3.252477    1.046469
      9          1           0        1.246395    4.841739    0.252615
     10          1           0        3.554295    4.363626   -0.264125
     11          1           0       -0.299847    4.709183   -1.330194
     12          6           0       -0.853272    3.240458   -2.781166
     13          1           0       -0.863100    3.921282   -3.639416
     14          1           0       -0.421454    2.283768   -3.080662
     15          1           0       -1.873981    3.076216   -2.418198
     16          6           0        5.172060    2.802757    0.993442
     17          1           0        5.511130    3.046467    2.007070
     18          1           0        5.584902    1.821156    0.738694
     19          1           0        5.572490    3.551329    0.301475
     20         29           0        0.668806    0.219918   -0.115886
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.260660   0.000000
     3  N    1.376566   2.307845   0.000000
     4  C    2.492689   2.842955   1.461635   0.000000
     5  C    3.414812   3.629548   2.505040   1.535240   0.000000
     6  O    3.433404   3.488259   2.935651   2.447585   1.276989
     7  N    4.680111   4.925851   3.602695   2.455507   1.351310
     8  H    2.584975   2.443821   2.085672   1.095480   2.110063
     9  H    3.289047   3.754992   2.100468   1.096724   2.185315
    10  H    2.063622   3.199717   1.012722   2.138626   3.002877
    11  H    4.992792   5.299095   3.799957   2.560802   2.038329
    12  C    5.895142   6.039505   4.924336   3.856282   2.494431
    13  H    6.573312   6.872423   5.487997   4.524364   3.255527
    14  H    5.772073   5.853828   4.978300   4.101027   2.581042
    15  H    6.500039   6.476206   5.591617   4.357887   3.128038
    16  C    1.520672   2.434371   2.459082   3.843912   4.711097
    17  H    2.145412   2.787190   3.129931   4.425876   5.500829
    18  H    2.145580   2.705436   3.224507   4.527065   5.143887
    19  H    2.198637   3.341405   2.574867   4.036169   4.846362
    20  Cu   4.047553   3.349816   4.195924   3.686995   3.054264
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.308156   0.000000
     8  H    2.787761   3.026626   0.000000
     9  H    3.337158   2.550151   1.780704   0.000000
    10  H    3.485304   3.897855   2.976237   2.412885   0.000000
    11  H    3.199696   1.014771   3.130215   2.216691   4.013767
    12  C    2.873497   1.474335   4.308256   4.022006   5.198428
    13  H    3.689290   2.117174   5.133607   4.521628   5.576884
    14  H    2.434045   2.092312   4.512256   4.520583   5.297666
    15  H    3.531172   2.111931   4.585159   4.470689   5.980271
    16  C    4.622413   5.939126   4.073175   4.485211   2.575840
    17  H    5.520126   6.705885   4.495656   4.948644   3.274513
    18  H    4.779987   6.431053   4.694875   5.308751   3.404874
    19  H    4.858434   5.950874   4.520198   4.514714   2.247852
    20  Cu   2.255441   3.978744   3.279452   4.672326   5.051568
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.137464   0.000000
    13  H    2.504106   1.095541   0.000000
    14  H    2.993587   1.091522   1.785696   0.000000
    15  H    2.515598   1.095704   1.796494   1.782321   0.000000
    16  C    6.243037   7.123473   7.690099   6.939386   7.833311
    17  H    6.904304   7.966834   8.560310   7.852533   8.609515
    18  H    6.873956   7.473548   8.071871   7.132868   8.196101
    19  H    6.203814   7.133704   7.555416   6.998066   7.941806
    20  Cu   4.750403   4.306286   5.334988   3.773333   4.463725
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096269   0.000000
    18  H    1.094932   1.765108   0.000000
    19  H    1.095227   1.779805   1.784604   0.000000
    20  Cu   5.308574   5.995367   5.240446   5.942946   0.000000
 Stoichiometry    C5H10CuN2O2(2+,2)
 Framework group  C1[X(C5H10CuN2O2)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.464101   -0.293253   -0.048303
      2          8           0        2.201178    0.792412   -0.632653
      3          7           0        1.613708   -1.374567   -0.098584
      4          6           0        0.366031   -1.366982   -0.859913
      5          6           0       -0.867387   -1.041791   -0.005575
      6          8           0       -0.849499   -0.069917    0.822581
      7          7           0       -1.960990   -1.808247   -0.212012
      8          1           0        0.421226   -0.568684   -1.608077
      9          1           0        0.246799   -2.325906   -1.378615
     10          1           0        1.865836   -2.215052    0.407007
     11          1           0       -1.910286   -2.538778   -0.914518
     12          6           0       -3.286225   -1.523395    0.367880
     13          1           0       -3.690028   -2.424026    0.843294
     14          1           0       -3.171815   -0.737123    1.116283
     15          1           0       -3.965190   -1.175141   -0.418436
     16          6           0        3.752718   -0.492381    0.734164
     17          1           0        4.601654   -0.453163    0.041651
     18          1           0        3.872785    0.332391    1.444242
     19          1           0        3.788741   -1.442451    1.277849
     20         29           0       -0.862676    2.012224   -0.044326
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0651543      0.6705168      0.4451550
 Standard basis: 6-311++G(3df,3pd) (5D, 7F)
 There are   695 symmetry adapted cartesian basis functions of A   symmetry.
 There are   612 symmetry adapted basis functions of A   symmetry.
   612 basis functions,   861 primitive gaussians,   695 cartesian basis functions
    49 alpha electrons       48 beta electrons
       nuclear repulsion energy       741.7624838792 Hartrees.
 NAtoms=   20 NActive=   20 NUniq=   20 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=   612 RedAO= T EigKep=  6.50D-06  NBF=   612
 NBsUse=   612 1.00D-06 EigRej= -1.00D+00 NBFU=   612
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  408 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  408 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     3 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 EnCoef did     1 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 EnCoef did     6 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3PW91) =  -2096.28028232     A.U. after   29 cycles
            NFock= 29  Conv=0.86D-08     -V/T= 2.0018
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7616 S= 0.5058
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7616,   after     0.7501

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -323.29512 -39.10090 -34.32175 -34.32102 -34.32059
 Alpha  occ. eigenvalues --  -19.52003 -19.44973 -14.70727 -14.67630 -10.62928
 Alpha  occ. eigenvalues --  -10.60938 -10.54763 -10.46840 -10.46777  -4.63289
 Alpha  occ. eigenvalues --   -3.12969  -3.12911  -3.12724  -1.43342  -1.37644
 Alpha  occ. eigenvalues --   -1.28821  -1.25391  -1.10082  -1.04247  -0.99395
 Alpha  occ. eigenvalues --   -0.94564  -0.91338  -0.86174  -0.85070  -0.83791
 Alpha  occ. eigenvalues --   -0.79814  -0.78417  -0.77585  -0.76920  -0.74530
 Alpha  occ. eigenvalues --   -0.72668  -0.69867  -0.69608  -0.69243  -0.67608
 Alpha  occ. eigenvalues --   -0.67302  -0.64917  -0.62779  -0.62195  -0.62156
 Alpha  occ. eigenvalues --   -0.62086  -0.61913  -0.60601  -0.59111
 Alpha virt. eigenvalues --   -0.41538  -0.34508  -0.33051  -0.27401  -0.26400
 Alpha virt. eigenvalues --   -0.25423  -0.23443  -0.22013  -0.20597  -0.19524
 Alpha virt. eigenvalues --   -0.18862  -0.18643  -0.17611  -0.16639  -0.16175
 Alpha virt. eigenvalues --   -0.15641  -0.15516  -0.14722  -0.14229  -0.14024
 Alpha virt. eigenvalues --   -0.13547  -0.13291  -0.12986  -0.11895  -0.11147
 Alpha virt. eigenvalues --   -0.10954  -0.10920  -0.10367  -0.09369  -0.09080
 Alpha virt. eigenvalues --   -0.09012  -0.08064  -0.07382  -0.07176  -0.06930
 Alpha virt. eigenvalues --   -0.06314  -0.06198  -0.05776  -0.05211  -0.05127
 Alpha virt. eigenvalues --   -0.04526  -0.04209  -0.03840  -0.03184  -0.03049
 Alpha virt. eigenvalues --   -0.02576  -0.02348  -0.01804  -0.01394  -0.01233
 Alpha virt. eigenvalues --   -0.00923  -0.00049   0.00167   0.00827   0.01650
 Alpha virt. eigenvalues --    0.02123   0.02264   0.02984   0.03455   0.04500
 Alpha virt. eigenvalues --    0.05003   0.05137   0.05687   0.06227   0.06670
 Alpha virt. eigenvalues --    0.07458   0.07932   0.08456   0.09167   0.09675
 Alpha virt. eigenvalues --    0.10532   0.10961   0.11286   0.11868   0.12222
 Alpha virt. eigenvalues --    0.13339   0.14184   0.14526   0.15131   0.16022
 Alpha virt. eigenvalues --    0.16254   0.16903   0.17648   0.19129   0.20136
 Alpha virt. eigenvalues --    0.20382   0.21399   0.21695   0.22855   0.23092
 Alpha virt. eigenvalues --    0.23913   0.24279   0.25610   0.26025   0.26549
 Alpha virt. eigenvalues --    0.27569   0.28161   0.28628   0.29000   0.29643
 Alpha virt. eigenvalues --    0.29808   0.30413   0.31153   0.31425   0.31705
 Alpha virt. eigenvalues --    0.32233   0.32573   0.33481   0.33935   0.35090
 Alpha virt. eigenvalues --    0.35252   0.35942   0.36713   0.37146   0.38353
 Alpha virt. eigenvalues --    0.39389   0.40762   0.41744   0.41954   0.43337
 Alpha virt. eigenvalues --    0.43655   0.44488   0.45042   0.46244   0.47115
 Alpha virt. eigenvalues --    0.48024   0.48505   0.49704   0.50437   0.51129
 Alpha virt. eigenvalues --    0.52200   0.53326   0.53544   0.54590   0.55969
 Alpha virt. eigenvalues --    0.56707   0.57235   0.57636   0.58531   0.58645
 Alpha virt. eigenvalues --    0.60046   0.60428   0.61033   0.61546   0.62986
 Alpha virt. eigenvalues --    0.64193   0.65035   0.65439   0.65670   0.67142
 Alpha virt. eigenvalues --    0.68014   0.69152   0.69310   0.70201   0.70814
 Alpha virt. eigenvalues --    0.72218   0.73006   0.74029   0.74772   0.75707
 Alpha virt. eigenvalues --    0.77799   0.78260   0.79116   0.79295   0.81273
 Alpha virt. eigenvalues --    0.81639   0.82593   0.84637   0.85852   0.87449
 Alpha virt. eigenvalues --    0.88023   0.89564   0.90334   0.91842   0.92203
 Alpha virt. eigenvalues --    0.93333   0.94789   0.96172   0.97746   0.98929
 Alpha virt. eigenvalues --    1.01898   1.02530   1.04349   1.05221   1.05971
 Alpha virt. eigenvalues --    1.07248   1.07587   1.09676   1.10665   1.11368
 Alpha virt. eigenvalues --    1.13388   1.14071   1.16692   1.17301   1.22569
 Alpha virt. eigenvalues --    1.22792   1.23430   1.24515   1.25708   1.27829
 Alpha virt. eigenvalues --    1.29666   1.30219   1.31008   1.34379   1.36108
 Alpha virt. eigenvalues --    1.38302   1.38915   1.40513   1.41873   1.42556
 Alpha virt. eigenvalues --    1.43933   1.44207   1.45047   1.47823   1.48579
 Alpha virt. eigenvalues --    1.49252   1.49764   1.50741   1.51011   1.51744
 Alpha virt. eigenvalues --    1.51924   1.53159   1.55083   1.55527   1.56656
 Alpha virt. eigenvalues --    1.57172   1.58981   1.60347   1.61920   1.63698
 Alpha virt. eigenvalues --    1.64084   1.64961   1.67591   1.68892   1.69765
 Alpha virt. eigenvalues --    1.71739   1.72901   1.74685   1.77024   1.78967
 Alpha virt. eigenvalues --    1.79843   1.80635   1.81130   1.83069   1.86012
 Alpha virt. eigenvalues --    1.87830   1.89041   1.90060   1.91672   1.93903
 Alpha virt. eigenvalues --    1.96172   1.98084   1.99813   2.02466   2.04023
 Alpha virt. eigenvalues --    2.05801   2.06768   2.08568   2.11057   2.12114
 Alpha virt. eigenvalues --    2.14783   2.16973   2.19814   2.20507   2.24637
 Alpha virt. eigenvalues --    2.25687   2.28528   2.30258   2.30468   2.31315
 Alpha virt. eigenvalues --    2.33653   2.33765   2.35572   2.36258   2.36891
 Alpha virt. eigenvalues --    2.38371   2.40012   2.43497   2.46387   2.48024
 Alpha virt. eigenvalues --    2.48589   2.50223   2.51721   2.52982   2.53944
 Alpha virt. eigenvalues --    2.56849   2.57551   2.58378   2.60353   2.61337
 Alpha virt. eigenvalues --    2.64057   2.64532   2.66206   2.66772   2.68805
 Alpha virt. eigenvalues --    2.69834   2.72034   2.72252   2.74267   2.76138
 Alpha virt. eigenvalues --    2.77783   2.80430   2.82394   2.82967   2.85067
 Alpha virt. eigenvalues --    2.85780   2.86310   2.86990   2.88281   2.89196
 Alpha virt. eigenvalues --    2.90124   2.90966   2.93722   2.94760   2.96827
 Alpha virt. eigenvalues --    2.98102   3.01149   3.02785   3.04240   3.05919
 Alpha virt. eigenvalues --    3.06797   3.08371   3.09393   3.12333   3.13233
 Alpha virt. eigenvalues --    3.13784   3.15835   3.17682   3.20702   3.23263
 Alpha virt. eigenvalues --    3.23750   3.24231   3.25037   3.25598   3.28254
 Alpha virt. eigenvalues --    3.29158   3.30594   3.34002   3.37709   3.39622
 Alpha virt. eigenvalues --    3.41819   3.43810   3.46217   3.46612   3.47700
 Alpha virt. eigenvalues --    3.48952   3.52299   3.54468   3.59166   3.60596
 Alpha virt. eigenvalues --    3.63242   3.66138   3.67763   3.70801   3.71111
 Alpha virt. eigenvalues --    3.73344   3.75403   3.77363   3.78263   3.80160
 Alpha virt. eigenvalues --    3.82487   3.85605   3.88275   3.89556   3.90756
 Alpha virt. eigenvalues --    3.92992   3.93543   3.96647   3.98480   3.99714
 Alpha virt. eigenvalues --    4.00387   4.04886   4.08433   4.11378   4.12421
 Alpha virt. eigenvalues --    4.15302   4.18592   4.21743   4.26288   4.26805
 Alpha virt. eigenvalues --    4.27199   4.29270   4.29822   4.31874   4.32658
 Alpha virt. eigenvalues --    4.32854   4.33774   4.35671   4.38422   4.39171
 Alpha virt. eigenvalues --    4.40594   4.42110   4.44270   4.46479   4.47715
 Alpha virt. eigenvalues --    4.51200   4.53461   4.54957   4.56142   4.56740
 Alpha virt. eigenvalues --    4.58632   4.60911   4.61430   4.63305   4.64003
 Alpha virt. eigenvalues --    4.64807   4.65289   4.66687   4.67601   4.69583
 Alpha virt. eigenvalues --    4.70896   4.71516   4.76726   4.76995   4.82589
 Alpha virt. eigenvalues --    4.84049   4.86883   4.89481   4.92775   4.96279
 Alpha virt. eigenvalues --    4.97084   5.00510   5.01974   5.03973   5.04869
 Alpha virt. eigenvalues --    5.06861   5.08194   5.09963   5.12772   5.19634
 Alpha virt. eigenvalues --    5.20679   5.21879   5.25595   5.29587   5.30895
 Alpha virt. eigenvalues --    5.34654   5.37792   5.53953   5.57695   5.71827
 Alpha virt. eigenvalues --    5.75626   5.76979   5.77624   5.77636   5.77706
 Alpha virt. eigenvalues --    5.77870   5.78127   5.78567   5.80088   5.83719
 Alpha virt. eigenvalues --    5.84531   5.87994   5.90957   5.93013   6.28991
 Alpha virt. eigenvalues --    6.31592   6.53327   6.63732   6.88549   6.91163
 Alpha virt. eigenvalues --    7.02415   7.06516   7.08215   7.09390   7.13758
 Alpha virt. eigenvalues --    7.17128   7.21387   7.22733   7.25379   7.25750
 Alpha virt. eigenvalues --    7.29658   7.32606   7.35121   7.37888   7.43124
 Alpha virt. eigenvalues --    7.49858   7.52363   7.54796   7.57842   7.60677
 Alpha virt. eigenvalues --    7.62185   7.62681   7.77050   7.85372   7.93243
 Alpha virt. eigenvalues --    8.01386   8.04161   8.05890   8.08707   8.09783
 Alpha virt. eigenvalues --    8.12042   8.16051   8.16805   8.18348   8.19796
 Alpha virt. eigenvalues --    8.22050   8.23215   8.32025   8.35442   8.36824
 Alpha virt. eigenvalues --    8.38636   8.39144   8.39592   8.41879   8.44002
 Alpha virt. eigenvalues --    8.44967   8.57201   8.60107   8.95595   8.96965
 Alpha virt. eigenvalues --    9.15071   9.22953   9.24603   9.42108   9.46352
 Alpha virt. eigenvalues --    9.46888   9.50471   9.51147   9.51316   9.53413
 Alpha virt. eigenvalues --    9.66412  10.25431  10.27507  10.28411  10.35080
 Alpha virt. eigenvalues --   10.53594  10.56591  11.05604  11.07463  11.20934
 Alpha virt. eigenvalues --   11.26490  13.62640  13.62944  13.64775  13.65090
 Alpha virt. eigenvalues --   13.67190  13.70048  13.76429  13.98035  14.02851
 Alpha virt. eigenvalues --   14.12966  14.18588  14.23739  14.35370  14.36520
 Alpha virt. eigenvalues --   14.44421  14.65902  14.75023  24.69297  24.71833
 Alpha virt. eigenvalues --   25.55327  25.88320  25.88982  32.08607  36.42330
 Alpha virt. eigenvalues --   36.46171  42.81200  42.85117  42.96382  49.98214
 Alpha virt. eigenvalues --   50.03793 184.06515 979.34329
  Beta  occ. eigenvalues -- -323.29513 -39.09951 -34.32058 -34.32020 -34.31920
  Beta  occ. eigenvalues --  -19.50293 -19.44638 -14.70340 -14.67466 -10.63069
  Beta  occ. eigenvalues --  -10.60960 -10.54731 -10.46771 -10.46722  -4.63018
  Beta  occ. eigenvalues --   -3.12649  -3.12605  -3.12479  -1.40244  -1.37053
  Beta  occ. eigenvalues --   -1.27592  -1.24965  -1.09631  -1.03748  -0.99174
  Beta  occ. eigenvalues --   -0.93772  -0.91135  -0.85824  -0.83401  -0.83135
  Beta  occ. eigenvalues --   -0.79066  -0.77895  -0.76950  -0.74671  -0.74166
  Beta  occ. eigenvalues --   -0.72372  -0.69500  -0.69227  -0.68193  -0.67488
  Beta  occ. eigenvalues --   -0.63531  -0.62144  -0.62007  -0.61953  -0.61841
  Beta  occ. eigenvalues --   -0.61123  -0.59593  -0.58384
  Beta virt. eigenvalues --   -0.54001  -0.41499  -0.34056  -0.32676  -0.27407
  Beta virt. eigenvalues --   -0.26265  -0.25392  -0.23374  -0.21966  -0.20493
  Beta virt. eigenvalues --   -0.19409  -0.18801  -0.18564  -0.17552  -0.16537
  Beta virt. eigenvalues --   -0.16126  -0.15572  -0.15394  -0.14626  -0.14157
  Beta virt. eigenvalues --   -0.13973  -0.13393  -0.13165  -0.12928  -0.11843
  Beta virt. eigenvalues --   -0.10998  -0.10907  -0.10902  -0.10269  -0.09255
  Beta virt. eigenvalues --   -0.09025  -0.08996  -0.07984  -0.07331  -0.07104
  Beta virt. eigenvalues --   -0.06859  -0.06238  -0.06129  -0.05732  -0.05173
  Beta virt. eigenvalues --   -0.05053  -0.04511  -0.04141  -0.03809  -0.03129
  Beta virt. eigenvalues --   -0.03024  -0.02547  -0.02275  -0.01721  -0.01345
  Beta virt. eigenvalues --   -0.01097  -0.00870   0.00036   0.00271   0.00930
  Beta virt. eigenvalues --    0.01703   0.02175   0.02307   0.03043   0.03840
  Beta virt. eigenvalues --    0.04598   0.05081   0.05258   0.05765   0.06385
  Beta virt. eigenvalues --    0.06782   0.07520   0.08001   0.08525   0.09236
  Beta virt. eigenvalues --    0.09756   0.10736   0.11061   0.11359   0.11960
  Beta virt. eigenvalues --    0.12311   0.13531   0.14271   0.14683   0.15219
  Beta virt. eigenvalues --    0.16072   0.16698   0.17004   0.17752   0.19214
  Beta virt. eigenvalues --    0.20224   0.20458   0.21478   0.21752   0.22973
  Beta virt. eigenvalues --    0.23157   0.24077   0.24321   0.25666   0.26155
  Beta virt. eigenvalues --    0.26633   0.27708   0.28245   0.28653   0.29077
  Beta virt. eigenvalues --    0.29782   0.29870   0.30521   0.31198   0.31464
  Beta virt. eigenvalues --    0.31804   0.32329   0.32641   0.33540   0.34016
  Beta virt. eigenvalues --    0.35117   0.35402   0.36097   0.36857   0.37191
  Beta virt. eigenvalues --    0.38436   0.39488   0.40854   0.41779   0.42019
  Beta virt. eigenvalues --    0.43412   0.43729   0.44534   0.45083   0.46369
  Beta virt. eigenvalues --    0.47188   0.48176   0.48638   0.49869   0.50533
  Beta virt. eigenvalues --    0.51350   0.52340   0.53421   0.53641   0.54737
  Beta virt. eigenvalues --    0.56080   0.56865   0.57328   0.57777   0.58579
  Beta virt. eigenvalues --    0.58750   0.60138   0.60543   0.61140   0.61689
  Beta virt. eigenvalues --    0.63111   0.64469   0.65214   0.65511   0.65765
  Beta virt. eigenvalues --    0.67277   0.68276   0.69330   0.69494   0.70364
  Beta virt. eigenvalues --    0.71030   0.72386   0.73193   0.74190   0.74925
  Beta virt. eigenvalues --    0.76068   0.77954   0.78365   0.79189   0.79879
  Beta virt. eigenvalues --    0.81420   0.81825   0.82752   0.85124   0.86201
  Beta virt. eigenvalues --    0.87712   0.88375   0.89795   0.90636   0.92058
  Beta virt. eigenvalues --    0.92412   0.93631   0.95236   0.96408   0.98273
  Beta virt. eigenvalues --    0.99088   1.02112   1.02723   1.04552   1.05352
  Beta virt. eigenvalues --    1.06413   1.07354   1.07783   1.09710   1.10828
  Beta virt. eigenvalues --    1.11749   1.13541   1.14205   1.16897   1.17585
  Beta virt. eigenvalues --    1.22716   1.23131   1.23538   1.24682   1.26311
  Beta virt. eigenvalues --    1.27972   1.29783   1.30679   1.31277   1.34968
  Beta virt. eigenvalues --    1.36269   1.38489   1.38993   1.40646   1.42018
  Beta virt. eigenvalues --    1.42676   1.44039   1.44338   1.45210   1.47911
  Beta virt. eigenvalues --    1.48768   1.49389   1.49884   1.50769   1.51130
  Beta virt. eigenvalues --    1.51859   1.52022   1.53317   1.55231   1.55634
  Beta virt. eigenvalues --    1.56738   1.57314   1.59104   1.60375   1.61995
  Beta virt. eigenvalues --    1.63875   1.64164   1.65093   1.67732   1.69004
  Beta virt. eigenvalues --    1.69877   1.71842   1.73100   1.74811   1.77089
  Beta virt. eigenvalues --    1.79047   1.80043   1.80683   1.81253   1.83177
  Beta virt. eigenvalues --    1.86183   1.88195   1.89458   1.90337   1.91901
  Beta virt. eigenvalues --    1.94173   1.96363   1.98264   1.99946   2.02668
  Beta virt. eigenvalues --    2.04169   2.05967   2.07012   2.08754   2.11217
  Beta virt. eigenvalues --    2.12280   2.15043   2.17240   2.19946   2.20844
  Beta virt. eigenvalues --    2.24835   2.25997   2.28687   2.30450   2.30613
  Beta virt. eigenvalues --    2.31480   2.33748   2.33896   2.35677   2.36338
  Beta virt. eigenvalues --    2.36966   2.38504   2.40163   2.43735   2.46500
  Beta virt. eigenvalues --    2.48324   2.48786   2.50175   2.51794   2.53160
  Beta virt. eigenvalues --    2.54139   2.57071   2.57625   2.58502   2.60447
  Beta virt. eigenvalues --    2.61459   2.64318   2.64606   2.66431   2.66882
  Beta virt. eigenvalues --    2.68889   2.70007   2.72149   2.72381   2.74417
  Beta virt. eigenvalues --    2.76250   2.77916   2.80495   2.82615   2.83122
  Beta virt. eigenvalues --    2.85224   2.85862   2.86478   2.87175   2.88641
  Beta virt. eigenvalues --    2.89475   2.90266   2.91125   2.94116   2.94897
  Beta virt. eigenvalues --    2.96957   2.98436   3.01469   3.02964   3.04491
  Beta virt. eigenvalues --    3.06086   3.07048   3.08704   3.10252   3.12573
  Beta virt. eigenvalues --    3.13660   3.14044   3.16517   3.18598   3.21385
  Beta virt. eigenvalues --    3.23622   3.24123   3.24404   3.25270   3.26125
  Beta virt. eigenvalues --    3.28660   3.29396   3.30947   3.36157   3.38258
  Beta virt. eigenvalues --    3.40032   3.42574   3.45158   3.46414   3.47320
  Beta virt. eigenvalues --    3.48275   3.49927   3.52588   3.54896   3.59467
  Beta virt. eigenvalues --    3.60836   3.63437   3.66534   3.68244   3.71015
  Beta virt. eigenvalues --    3.71583   3.73720   3.75796   3.77837   3.78933
  Beta virt. eigenvalues --    3.80773   3.82842   3.85964   3.88414   3.89943
  Beta virt. eigenvalues --    3.91243   3.93281   3.93762   3.97017   3.98612
  Beta virt. eigenvalues --    3.99924   4.00636   4.05196   4.08903   4.11744
  Beta virt. eigenvalues --    4.12688   4.15440   4.19013   4.21950   4.26403
  Beta virt. eigenvalues --    4.27054   4.27304   4.29478   4.30006   4.31980
  Beta virt. eigenvalues --    4.32872   4.33076   4.34278   4.35958   4.38706
  Beta virt. eigenvalues --    4.39487   4.40812   4.42410   4.44576   4.46702
  Beta virt. eigenvalues --    4.47971   4.51398   4.53691   4.55238   4.56383
  Beta virt. eigenvalues --    4.56936   4.59202   4.61152   4.61571   4.63463
  Beta virt. eigenvalues --    4.64624   4.65364   4.66304   4.66995   4.67883
  Beta virt. eigenvalues --    4.70728   4.72089   4.74152   4.77414   4.78627
  Beta virt. eigenvalues --    4.83098   4.84616   4.87580   4.90548   4.94095
  Beta virt. eigenvalues --    4.96934   4.98472   5.00681   5.02480   5.04698
  Beta virt. eigenvalues --    5.05132   5.07316   5.08515   5.10156   5.13224
  Beta virt. eigenvalues --    5.21641   5.22664   5.23747   5.26088   5.30396
  Beta virt. eigenvalues --    5.33443   5.35029   5.38438   5.54889   5.58180
  Beta virt. eigenvalues --    5.72274   5.75756   5.77158   5.77665   5.77706
  Beta virt. eigenvalues --    5.77750   5.77890   5.78192   5.78642   5.80250
  Beta virt. eigenvalues --    5.84256   5.85014   5.88252   5.91160   5.93226
  Beta virt. eigenvalues --    6.30731   6.32126   6.53938   6.63885   6.88357
  Beta virt. eigenvalues --    6.91160   7.01901   7.06447   7.08316   7.09519
  Beta virt. eigenvalues --    7.13832   7.17138   7.21305   7.22650   7.25422
  Beta virt. eigenvalues --    7.25811   7.29760   7.32731   7.35262   7.37977
  Beta virt. eigenvalues --    7.43114   7.50011   7.52641   7.54867   7.57990
  Beta virt. eigenvalues --    7.60841   7.62263   7.62811   7.77123   7.85461
  Beta virt. eigenvalues --    7.93296   8.01480   8.04191   8.05991   8.08689
  Beta virt. eigenvalues --    8.09749   8.12239   8.16179   8.16978   8.18345
  Beta virt. eigenvalues --    8.19856   8.22153   8.23295   8.32183   8.35536
  Beta virt. eigenvalues --    8.36918   8.38755   8.39206   8.39656   8.41975
  Beta virt. eigenvalues --    8.44056   8.45019   8.57210   8.60102   8.95666
  Beta virt. eigenvalues --    8.97071   9.15105   9.23030   9.24714   9.42271
  Beta virt. eigenvalues --    9.46489   9.46965   9.50610   9.51201   9.51316
  Beta virt. eigenvalues --    9.53553   9.66670  10.26644  10.28793  10.29342
  Beta virt. eigenvalues --   10.35774  10.55192  10.57358  11.06092  11.07651
  Beta virt. eigenvalues --   11.21468  11.26680  13.62839  13.63144  13.64848
  Beta virt. eigenvalues --   13.65171  13.67556  13.70391  13.76929  14.04989
  Beta virt. eigenvalues --   14.09963  14.14462  14.19971  14.25805  14.35881
  Beta virt. eigenvalues --   14.42311  14.45598  14.68899  14.75623  24.69188
  Beta virt. eigenvalues --   24.71804  25.55365  25.88459  25.88992  32.08787
  Beta virt. eigenvalues --   36.42748  36.46346  42.81269  42.85266  42.96599
  Beta virt. eigenvalues --   49.99977  50.04170 184.06582 979.34341
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.573843   0.050769   0.231352  -0.005290  -0.114004   0.016155
     2  O    0.050769   8.557028  -0.130384   0.039806  -0.021643   0.000633
     3  N    0.231352  -0.130384   7.733508  -0.057129  -0.046041  -0.002014
     4  C   -0.005290   0.039806  -0.057129   6.103371  -0.933443  -0.074263
     5  C   -0.114004  -0.021643  -0.046041  -0.933443   5.829990   0.230701
     6  O    0.016155   0.000633  -0.002014  -0.074263   0.230701   8.511430
     7  N    0.003724  -0.001815   0.009876  -0.229421   0.256098  -0.192159
     8  H    0.011320  -0.017754   0.019104   0.361521  -0.050131  -0.003371
     9  H    0.014773   0.008566  -0.087943   0.546486  -0.133129   0.002486
    10  H   -0.039983   0.004002   0.283291  -0.009445  -0.019048   0.003643
    11  H   -0.002607  -0.000319   0.004894   0.005090  -0.047208   0.007781
    12  C   -0.002526  -0.000538   0.003807  -0.052846  -0.077333  -0.003190
    13  H   -0.000394   0.000022  -0.000288   0.011780  -0.002508   0.005476
    14  H    0.001908   0.000042  -0.000806   0.001024   0.012016   0.007081
    15  H   -0.000050   0.000000  -0.000296  -0.005309  -0.010678  -0.001001
    16  C   -0.537003  -0.031619  -0.189139  -0.057057  -0.000591   0.007826
    17  H   -0.014134  -0.004313   0.002214   0.011570  -0.004269  -0.000271
    18  H   -0.070597  -0.003099   0.011055  -0.000959   0.009725   0.000123
    19  H   -0.060716   0.003100  -0.047257  -0.010396  -0.007516   0.000703
    20  Cu   0.017291   0.009513   0.000797   0.015933  -0.067871   0.138811
               7          8          9         10         11         12
     1  C    0.003724   0.011320   0.014773  -0.039983  -0.002607  -0.002526
     2  O   -0.001815  -0.017754   0.008566   0.004002  -0.000319  -0.000538
     3  N    0.009876   0.019104  -0.087943   0.283291   0.004894   0.003807
     4  C   -0.229421   0.361521   0.546486  -0.009445   0.005090  -0.052846
     5  C    0.256098  -0.050131  -0.133129  -0.019048  -0.047208  -0.077333
     6  O   -0.192159  -0.003371   0.002486   0.003643   0.007781  -0.003190
     7  N    7.713593  -0.011261  -0.017456   0.004066   0.327731   0.053258
     8  H   -0.011261   0.736703  -0.072646  -0.013407   0.003878   0.000687
     9  H   -0.017456  -0.072646   0.742189   0.005114  -0.007574  -0.005270
    10  H    0.004066  -0.013407   0.005114   0.475366   0.000522   0.001246
    11  H    0.327731   0.003878  -0.007574   0.000522   0.457585  -0.065108
    12  C    0.053258   0.000687  -0.005270   0.001246  -0.065108   4.532466
    13  H   -0.054570  -0.000233   0.002149  -0.000101  -0.010354   0.436685
    14  H   -0.051639  -0.000032   0.002531  -0.000485  -0.007730   0.343557
    15  H   -0.029810   0.000190  -0.002185   0.000052   0.008318   0.414993
    16  C   -0.000254  -0.011798   0.011590  -0.016809  -0.000628   0.000352
    17  H   -0.000052  -0.000277   0.000033   0.000332   0.000013  -0.000038
    18  H   -0.000071   0.000561  -0.000974   0.001046   0.000059   0.000058
    19  H    0.000099   0.000499   0.001988  -0.008528  -0.000133  -0.000095
    20  Cu  -0.000654   0.006142   0.002570  -0.000241  -0.001447  -0.001930
              13         14         15         16         17         18
     1  C   -0.000394   0.001908  -0.000050  -0.537003  -0.014134  -0.070597
     2  O    0.000022   0.000042   0.000000  -0.031619  -0.004313  -0.003099
     3  N   -0.000288  -0.000806  -0.000296  -0.189139   0.002214   0.011055
     4  C    0.011780   0.001024  -0.005309  -0.057057   0.011570  -0.000959
     5  C   -0.002508   0.012016  -0.010678  -0.000591  -0.004269   0.009725
     6  O    0.005476   0.007081  -0.001001   0.007826  -0.000271   0.000123
     7  N   -0.054570  -0.051639  -0.029810  -0.000254  -0.000052  -0.000071
     8  H   -0.000233  -0.000032   0.000190  -0.011798  -0.000277   0.000561
     9  H    0.002149   0.002531  -0.002185   0.011590   0.000033  -0.000974
    10  H   -0.000101  -0.000485   0.000052  -0.016809   0.000332   0.001046
    11  H   -0.010354  -0.007730   0.008318  -0.000628   0.000013   0.000059
    12  C    0.436685   0.343557   0.414993   0.000352  -0.000038   0.000058
    13  H    0.714154  -0.046283  -0.070185  -0.000088   0.000001  -0.000003
    14  H   -0.046283   0.738083  -0.043746  -0.000273  -0.000006   0.000010
    15  H   -0.070185  -0.043746   0.698814   0.000191  -0.000003   0.000011
    16  C   -0.000088  -0.000273   0.000191   5.541143   0.370931   0.412613
    17  H    0.000001  -0.000006  -0.000003   0.370931   0.603542  -0.024445
    18  H   -0.000003   0.000010   0.000011   0.412613  -0.024445   0.632461
    19  H    0.000009   0.000021  -0.000002   0.481563  -0.039110  -0.039698
    20  Cu  -0.000205   0.005507  -0.002678  -0.001193  -0.000077  -0.000807
              19         20
     1  C   -0.060716   0.017291
     2  O    0.003100   0.009513
     3  N   -0.047257   0.000797
     4  C   -0.010396   0.015933
     5  C   -0.007516  -0.067871
     6  O    0.000703   0.138811
     7  N    0.000099  -0.000654
     8  H    0.000499   0.006142
     9  H    0.001988   0.002570
    10  H   -0.008528  -0.000241
    11  H   -0.000133  -0.001447
    12  C   -0.000095  -0.001930
    13  H    0.000009  -0.000205
    14  H    0.000021   0.005507
    15  H   -0.000002  -0.002678
    16  C    0.481563  -0.001193
    17  H   -0.039110  -0.000077
    18  H   -0.039698  -0.000807
    19  H    0.724443   0.000437
    20  Cu   0.000437  28.100705
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.076360  -0.026744  -0.028845   0.006372  -0.013184   0.002051
     2  O   -0.026744   0.708149  -0.009643   0.012608  -0.010642   0.000213
     3  N   -0.028845  -0.009643   0.263965  -0.023237   0.016168   0.000437
     4  C    0.006372   0.012608  -0.023237   0.131432  -0.054410   0.016407
     5  C   -0.013184  -0.010642   0.016168  -0.054410   0.015370  -0.015239
     6  O    0.002051   0.000213   0.000437   0.016407  -0.015239   0.150447
     7  N   -0.003963  -0.000924   0.002777  -0.040824   0.010445  -0.016588
     8  H   -0.004766  -0.005319   0.004498  -0.022348   0.017207  -0.001292
     9  H   -0.004217  -0.001111   0.000365  -0.014371   0.013832  -0.000631
    10  H    0.004839  -0.000199  -0.007537   0.002782  -0.003341   0.000284
    11  H   -0.000347   0.000010  -0.000131  -0.000198   0.000753  -0.000396
    12  C   -0.001309  -0.000452   0.000551  -0.011182   0.006605  -0.003153
    13  H   -0.000010  -0.000009   0.000013   0.000906   0.001166   0.000414
    14  H   -0.000140  -0.000096   0.000229  -0.001843   0.000550  -0.001245
    15  H    0.000059   0.000039  -0.000038  -0.000325  -0.001322  -0.000480
    16  C    0.048127  -0.031998  -0.051268   0.011782  -0.017792   0.000822
    17  H    0.001736   0.004370   0.003151  -0.000322   0.000703  -0.000018
    18  H    0.001861  -0.000593  -0.000950   0.000263  -0.000140   0.000009
    19  H    0.000760   0.000735   0.004587  -0.000352   0.000837  -0.000013
    20  Cu  -0.002298  -0.005148   0.002355  -0.010264   0.008904  -0.004185
               7          8          9         10         11         12
     1  C   -0.003963  -0.004766  -0.004217   0.004839  -0.000347  -0.001309
     2  O   -0.000924  -0.005319  -0.001111  -0.000199   0.000010  -0.000452
     3  N    0.002777   0.004498   0.000365  -0.007537  -0.000131   0.000551
     4  C   -0.040824  -0.022348  -0.014371   0.002782  -0.000198  -0.011182
     5  C    0.010445   0.017207   0.013832  -0.003341   0.000753   0.006605
     6  O   -0.016588  -0.001292  -0.000631   0.000284  -0.000396  -0.003153
     7  N    0.120727   0.003316   0.001620  -0.000643  -0.000093  -0.000264
     8  H    0.003316   0.007214   0.003945  -0.000661   0.000213   0.001492
     9  H    0.001620   0.003945   0.012990  -0.001163   0.000118   0.000075
    10  H   -0.000643  -0.000661  -0.001163  -0.007855  -0.000035  -0.000156
    11  H   -0.000093   0.000213   0.000118  -0.000035  -0.003879   0.000549
    12  C   -0.000264   0.001492   0.000075  -0.000156   0.000549   0.002275
    13  H   -0.001598  -0.000023  -0.000019  -0.000007  -0.000028  -0.000216
    14  H    0.000761   0.000212   0.000128  -0.000029  -0.000048   0.000949
    15  H   -0.000826  -0.000073   0.000036   0.000010  -0.000019   0.003857
    16  C   -0.001112  -0.004217   0.000069   0.005752  -0.000143  -0.000368
    17  H    0.000019   0.000188  -0.000034  -0.000363   0.000005   0.000004
    18  H    0.000005  -0.000017   0.000051   0.000043  -0.000003   0.000006
    19  H    0.000053   0.000184   0.000098  -0.000665   0.000000   0.000011
    20  Cu   0.000792   0.001344  -0.000439  -0.000030   0.000185   0.000443
              13         14         15         16         17         18
     1  C   -0.000010  -0.000140   0.000059   0.048127   0.001736   0.001861
     2  O   -0.000009  -0.000096   0.000039  -0.031998   0.004370  -0.000593
     3  N    0.000013   0.000229  -0.000038  -0.051268   0.003151  -0.000950
     4  C    0.000906  -0.001843  -0.000325   0.011782  -0.000322   0.000263
     5  C    0.001166   0.000550  -0.001322  -0.017792   0.000703  -0.000140
     6  O    0.000414  -0.001245  -0.000480   0.000822  -0.000018   0.000009
     7  N   -0.001598   0.000761  -0.000826  -0.001112   0.000019   0.000005
     8  H   -0.000023   0.000212  -0.000073  -0.004217   0.000188  -0.000017
     9  H   -0.000019   0.000128   0.000036   0.000069  -0.000034   0.000051
    10  H   -0.000007  -0.000029   0.000010   0.005752  -0.000363   0.000043
    11  H   -0.000028  -0.000048  -0.000019  -0.000143   0.000005  -0.000003
    12  C   -0.000216   0.000949   0.003857  -0.000368   0.000004   0.000006
    13  H    0.004358  -0.000234  -0.000769  -0.000004   0.000000   0.000001
    14  H   -0.000234   0.000155   0.000235  -0.000064   0.000002  -0.000001
    15  H   -0.000769   0.000235   0.007951   0.000019  -0.000001   0.000000
    16  C   -0.000004  -0.000064   0.000019   0.118253  -0.010351   0.000640
    17  H    0.000000   0.000002  -0.000001  -0.010351  -0.003633   0.000897
    18  H    0.000001  -0.000001   0.000000   0.000640   0.000897  -0.004279
    19  H    0.000000   0.000007  -0.000001  -0.005797   0.001222  -0.000711
    20  Cu  -0.000018   0.000114   0.000108  -0.000574   0.000027   0.000072
              19         20
     1  C    0.000760  -0.002298
     2  O    0.000735  -0.005148
     3  N    0.004587   0.002355
     4  C   -0.000352  -0.010264
     5  C    0.000837   0.008904
     6  O   -0.000013  -0.004185
     7  N    0.000053   0.000792
     8  H    0.000184   0.001344
     9  H    0.000098  -0.000439
    10  H   -0.000665  -0.000030
    11  H    0.000000   0.000185
    12  C    0.000011   0.000443
    13  H    0.000000  -0.000018
    14  H    0.000007   0.000114
    15  H   -0.000001   0.000108
    16  C   -0.005797  -0.000574
    17  H    0.001222   0.000027
    18  H   -0.000711   0.000072
    19  H    0.007706   0.000009
    20  Cu   0.000009   0.036478
 Mulliken charges and spin densities:
               1          2
     1  C    0.926170  -0.096378
     2  O   -0.461998   0.633245
     3  N   -0.738602   0.177447
     4  C    0.338976   0.002878
     5  C    1.196884  -0.023527
     6  O   -0.656579   0.127847
     7  N   -0.779281   0.073684
     8  H    0.040307   0.001098
     9  H   -0.013297   0.011341
    10  H    0.329368  -0.008975
    11  H    0.327236  -0.003486
    12  C    0.421766  -0.000283
    13  H    0.014935   0.003924
    14  H    0.039220  -0.000356
    15  H    0.043375   0.008459
    16  C    0.020245   0.061777
    17  H    0.098357  -0.002397
    18  H    0.072932  -0.002844
    19  H    0.000586   0.008669
    20  Cu   0.779398   0.027876
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.926170  -0.096378
     2  O   -0.461998   0.633245
     3  N   -0.409233   0.168472
     4  C    0.365986   0.015318
     5  C    1.196884  -0.023527
     6  O   -0.656579   0.127847
     7  N   -0.452045   0.070198
    12  C    0.519296   0.011744
    16  C    0.192121   0.065205
    20  Cu   0.779398   0.027876
 Electronic spatial extent (au):  <R**2>=           2371.0619
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.5304    Y=             -2.7340    Z=             -1.3821  Tot=              3.1090
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.4195   YY=            -19.7888   ZZ=            -55.5010
   XY=             -3.8767   XZ=              7.0341   YZ=              1.8932
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.1503   YY=              5.7810   ZZ=            -29.9312
   XY=             -3.8767   XZ=              7.0341   YZ=              1.8932
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             28.3473  YYY=             61.0534  ZZZ=             -4.6003  XYY=            -39.8499
  XXY=            -32.4035  XXZ=             25.5679  XZZ=             -5.6911  YZZ=             15.6605
  YYZ=             -6.6169  XYZ=             -4.1840
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -945.3993 YYYY=           -487.7026 ZZZZ=           -162.2252 XXXY=             -9.1701
 XXXZ=             63.1118 YYYX=            -63.5628 YYYZ=             10.6164 ZZZX=              9.0807
 ZZZY=              3.1468 XXYY=           -277.6665 XXZZ=           -274.7381 YYZZ=           -122.9397
 XXYZ=            -21.3750 YYXZ=             19.4455 ZZXY=            -14.2769
 N-N= 7.417624838792D+02 E-N=-6.443536502699D+03  KE= 2.092428761023D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.02411     -27.10623      -9.67218      -9.04166
     2  O(17)              0.02071     -12.55183      -4.47881      -4.18684
     3  N(14)              0.04123      13.32185       4.75357       4.44369
     4  C(13)             -0.00745      -8.37800      -2.98948      -2.79460
     5  C(13)              0.00270       3.04037       1.08488       1.01416
     6  O(17)              0.00398      -2.41373      -0.86128      -0.80513
     7  N(14)              0.01680       5.42735       1.93661       1.81037
     8  H(1)               0.00144       6.41698       2.28974       2.14047
     9  H(1)               0.00526      23.51901       8.39217       7.84510
    10  H(1)              -0.00174      -7.79745      -2.78232      -2.60095
    11  H(1)              -0.00094      -4.21094      -1.50257      -1.40462
    12  C(13)             -0.00232      -2.61117      -0.93173      -0.87099
    13  H(1)               0.00185       8.29129       2.95854       2.76568
    14  H(1)              -0.00003      -0.14019      -0.05002      -0.04676
    15  H(1)               0.00426      19.05600       6.79965       6.35640
    16  C(13)              0.01144      12.86217       4.58954       4.29036
    17  H(1)              -0.00208      -9.27726      -3.31036      -3.09456
    18  H(1)              -0.00171      -7.63455      -2.72420      -2.54661
    19  H(1)               0.00485      21.65909       7.72850       7.22469
    20  Cu(63)            -0.07978     -94.63078     -33.76661     -31.56543
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.003431      0.054285     -0.050854
     2   Atom        2.455947     -1.175639     -1.280308
     3   Atom       -0.194366      0.085548      0.108818
     4   Atom       -0.016443     -0.024427      0.040870
     5   Atom        0.021800     -0.015614     -0.006185
     6   Atom        0.017833     -0.111222      0.093388
     7   Atom       -0.020415     -0.041616      0.062031
     8   Atom       -0.001048      0.003934     -0.002885
     9   Atom       -0.002710      0.006744     -0.004034
    10   Atom       -0.015456      0.014875      0.000581
    11   Atom       -0.004668      0.003303      0.001365
    12   Atom        0.001981      0.003113     -0.005093
    13   Atom        0.001768     -0.000448     -0.001320
    14   Atom        0.002985     -0.001704     -0.001281
    15   Atom        0.002055     -0.002311      0.000256
    16   Atom        0.045144     -0.032225     -0.012919
    17   Atom        0.007892     -0.005561     -0.002330
    18   Atom       -0.001244     -0.002793      0.004037
    19   Atom       -0.001471      0.004694     -0.003223
    20   Atom       -0.029348      0.162908     -0.133560
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.004907      0.064391     -0.047284
     2   Atom        0.695072     -0.033319      0.015361
     3   Atom       -0.062430     -0.073493      0.297121
     4   Atom        0.004387     -0.017571      0.007823
     5   Atom        0.005394     -0.020338      0.029893
     6   Atom        0.215100     -0.331844     -0.230836
     7   Atom       -0.049761      0.099267     -0.080555
     8   Atom        0.006256      0.006506      0.001637
     9   Atom        0.004490      0.001473      0.002290
    10   Atom       -0.008273      0.003682     -0.013118
    11   Atom       -0.000619      0.001465      0.006764
    12   Atom       -0.007192      0.004070     -0.006114
    13   Atom        0.002530     -0.001653     -0.000924
    14   Atom        0.000606     -0.000869      0.000916
    15   Atom        0.000015      0.002180     -0.000031
    16   Atom       -0.041661      0.065594     -0.028402
    17   Atom       -0.004314     -0.000526     -0.003157
    18   Atom        0.000115      0.009090      0.002999
    19   Atom        0.001200      0.002053     -0.007162
    20   Atom       -0.037855     -0.075700     -0.113678
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.1043   -13.993    -4.993    -4.668 -0.5157  0.2301  0.8253
     1 C(13)  Bbb     0.0202     2.705     0.965     0.902  0.7651  0.5572  0.3227
              Bcc     0.0841    11.288     4.028     3.765 -0.3856  0.7979 -0.4634
 
              Baa    -1.3166    95.265    33.993    31.777 -0.1606  0.8471 -0.5065
     2 O(17)  Bbb    -1.2681    91.759    32.742    30.608 -0.0855  0.4993  0.8622
              Bcc     2.5847  -187.025   -66.735   -62.385  0.9833  0.1817 -0.0078
 
              Baa    -0.2125    -8.195    -2.924    -2.734  0.8918 -0.2118  0.3999
     3 N(14)  Bbb    -0.1974    -7.612    -2.716    -2.539  0.4243  0.6986 -0.5761
              Bcc     0.4099    15.808     5.641     5.273 -0.1573  0.6834  0.7129
 
              Baa    -0.0298    -3.995    -1.425    -1.333 -0.5621  0.7950 -0.2279
     4 C(13)  Bbb    -0.0166    -2.232    -0.796    -0.744  0.7843  0.5999  0.1581
              Bcc     0.0464     6.226     2.222     2.077 -0.2624  0.0899  0.9608
 
              Baa    -0.0457    -6.139    -2.191    -2.048 -0.2558  0.7035 -0.6630
     5 C(13)  Bbb     0.0108     1.453     0.518     0.485  0.5706  0.6635  0.4839
              Bcc     0.0349     4.687     1.672     1.563  0.7804 -0.2545 -0.5711
 
              Baa    -0.2806    20.301     7.244     6.772  0.7980 -0.3048  0.5199
     6 O(17)  Bbb    -0.2614    18.914     6.749     6.309 -0.0221  0.8473  0.5306
              Bcc     0.5420   -39.215   -13.993   -13.081 -0.6023 -0.4349  0.6694
 
              Baa    -0.0886    -3.418    -1.220    -1.140 -0.5828  0.4917  0.6469
     7 N(14)  Bbb    -0.0819    -3.158    -1.127    -1.054  0.6385  0.7696 -0.0096
              Bcc     0.1705     6.576     2.347     2.194  0.5026 -0.4074  0.7625
 
              Baa    -0.0093    -4.961    -1.770    -1.655  0.7105 -0.2548 -0.6559
     8 H(1)   Bbb    -0.0010    -0.526    -0.188    -0.176 -0.3582  0.6713 -0.6489
              Bcc     0.0103     5.487     1.958     1.830  0.6056  0.6960  0.3857
 
              Baa    -0.0051    -2.695    -0.962    -0.899 -0.6845  0.1209  0.7189
     9 H(1)   Bbb    -0.0040    -2.151    -0.768    -0.717  0.6280 -0.4031  0.6657
              Bcc     0.0091     4.846     1.729     1.616  0.3703  0.9071  0.2000
 
              Baa    -0.0176    -9.377    -3.346    -3.128  0.9711  0.2373 -0.0255
    10 H(1)   Bbb    -0.0071    -3.793    -1.354    -1.265 -0.0952  0.4834  0.8702
              Bcc     0.0247    13.170     4.699     4.393 -0.2188  0.8426 -0.4920
 
              Baa    -0.0061    -3.258    -1.163    -1.087  0.7282  0.4310 -0.5329
    11 H(1)   Bbb    -0.0031    -1.643    -0.586    -0.548  0.6844 -0.4980  0.5325
              Bcc     0.0092     4.901     1.749     1.635  0.0359  0.7525  0.6576
 
              Baa    -0.0084    -1.122    -0.400    -0.374 -0.0362  0.4522  0.8912
    12 C(13)  Bbb    -0.0044    -0.586    -0.209    -0.195  0.7919  0.5570 -0.2504
              Bcc     0.0127     1.708     0.609     0.570 -0.6096  0.6967 -0.3783
 
              Baa    -0.0022    -1.163    -0.415    -0.388 -0.6058  0.6182 -0.5008
    13 H(1)   Bbb    -0.0019    -1.016    -0.362    -0.339 -0.0516  0.5976  0.8001
              Bcc     0.0041     2.179     0.777     0.727  0.7939  0.5106 -0.3302
 
              Baa    -0.0026    -1.397    -0.498    -0.466 -0.1797  0.7532 -0.6328
    14 H(1)   Bbb    -0.0006    -0.307    -0.109    -0.102  0.0733  0.6517  0.7549
              Bcc     0.0032     1.703     0.608     0.568  0.9810  0.0893 -0.1723
 
              Baa    -0.0023    -1.233    -0.440    -0.411 -0.0165  0.9995  0.0261
    15 H(1)   Bbb    -0.0012    -0.641    -0.229    -0.214 -0.5559 -0.0309  0.8307
              Bcc     0.0035     1.875     0.669     0.625  0.8311 -0.0008  0.5561
 
              Baa    -0.0558    -7.490    -2.673    -2.498 -0.4831  0.1788  0.8571
    16 C(13)  Bbb    -0.0504    -6.762    -2.413    -2.255  0.3853  0.9225  0.0247
              Bcc     0.1062    14.251     5.085     4.754  0.7862 -0.3422  0.5145
 
              Baa    -0.0085    -4.520    -1.613    -1.508  0.2402  0.8548  0.4600
    17 H(1)   Bbb    -0.0007    -0.372    -0.133    -0.124 -0.1625 -0.4317  0.8872
              Bcc     0.0092     4.893     1.746     1.632  0.9570 -0.2878  0.0353
 
              Baa    -0.0086    -4.589    -1.637    -1.531  0.7405  0.2968 -0.6030
    18 H(1)   Bbb    -0.0027    -1.440    -0.514    -0.480 -0.3415  0.9389  0.0428
              Bcc     0.0113     6.028     2.151     2.011  0.5789  0.1743  0.7966
 
              Baa    -0.0083    -4.417    -1.576    -1.473 -0.3298  0.4795  0.8132
    19 H(1)   Bbb    -0.0006    -0.342    -0.122    -0.114  0.9441  0.1684  0.2835
              Bcc     0.0089     4.759     1.698     1.587 -0.0010  0.8612 -0.5082
 
              Baa    -0.2109   -29.862   -10.656    -9.961  0.4198  0.3027  0.8556
    20 Cu(63) Bbb     0.0088     1.248     0.445     0.416  0.9060 -0.0836 -0.4150
              Bcc     0.2021    28.614    10.210     9.545 -0.0541  0.9494 -0.3093
 

 ---------------------------------------------------------------------------------

 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 5h8x                                                            

 Storage needed:   1126470 in NPA,   1500493 in NBO ( 805304168 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy
 --------------------------------------------
     1    C    1  S      Cor( 1S)     1.99937
     2    C    1  S      Val( 2S)     0.83241
     3    C    1  S      Ryd( 3S)     0.00354
     4    C    1  S      Ryd( 4S)     0.00007
     5    C    1  S      Ryd( 5S)     0.00003
     6    C    1  px     Val( 2p)     0.91616
     7    C    1  px     Ryd( 3p)     0.00452
     8    C    1  px     Ryd( 5p)     0.00008
     9    C    1  px     Ryd( 4p)     0.00012
    10    C    1  py     Val( 2p)     0.75117
    11    C    1  py     Ryd( 3p)     0.01013
    12    C    1  py     Ryd( 4p)     0.00021
    13    C    1  py     Ryd( 5p)     0.00010
    14    C    1  pz     Val( 2p)     0.77931
    15    C    1  pz     Ryd( 3p)     0.00377
    16    C    1  pz     Ryd( 4p)     0.00015
    17    C    1  pz     Ryd( 5p)     0.00013
    18    C    1  dxy    Ryd( 3d)     0.00218
    19    C    1  dxy    Ryd( 4d)     0.00027
    20    C    1  dxy    Ryd( 5d)     0.00001
    21    C    1  dxz    Ryd( 3d)     0.00064
    22    C    1  dxz    Ryd( 4d)     0.00044
    23    C    1  dxz    Ryd( 5d)     0.00002
    24    C    1  dyz    Ryd( 3d)     0.00147
    25    C    1  dyz    Ryd( 4d)     0.00059
    26    C    1  dyz    Ryd( 5d)     0.00002
    27    C    1  dx2y2  Ryd( 3d)     0.00187
    28    C    1  dx2y2  Ryd( 4d)     0.00052
    29    C    1  dx2y2  Ryd( 5d)     0.00002
    30    C    1  dz2    Ryd( 3d)     0.00135
    31    C    1  dz2    Ryd( 4d)     0.00034
    32    C    1  dz2    Ryd( 5d)     0.00001
    33    C    1  f(0)   Ryd( 4f)     0.00005
    34    C    1  f(C1)  Ryd( 4f)     0.00004
    35    C    1  f(S1)  Ryd( 4f)     0.00010
    36    C    1  f(C2)  Ryd( 4f)     0.00007
    37    C    1  f(S2)  Ryd( 4f)     0.00007
    38    C    1  f(C3)  Ryd( 4f)     0.00004
    39    C    1  f(S3)  Ryd( 4f)     0.00005

    40    O    2  S      Cor( 1S)     1.99978
    41    O    2  S      Val( 2S)     1.73658
    42    O    2  S      Ryd( 3S)     0.00020
    43    O    2  S      Ryd( 4S)     0.00012
    44    O    2  S      Ryd( 5S)     0.00000
    45    O    2  px     Val( 2p)     1.28917
    46    O    2  px     Ryd( 3p)     0.00248
    47    O    2  px     Ryd( 4p)     0.00010
    48    O    2  px     Ryd( 5p)     0.00001
    49    O    2  py     Val( 2p)     1.57394
    50    O    2  py     Ryd( 3p)     0.00070
    51    O    2  py     Ryd( 4p)     0.00012
    52    O    2  py     Ryd( 5p)     0.00004
    53    O    2  pz     Val( 2p)     1.64178
    54    O    2  pz     Ryd( 3p)     0.00107
    55    O    2  pz     Ryd( 4p)     0.00007
    56    O    2  pz     Ryd( 5p)     0.00002
    57    O    2  dxy    Ryd( 3d)     0.00407
    58    O    2  dxy    Ryd( 4d)     0.00013
    59    O    2  dxy    Ryd( 5d)     0.00000
    60    O    2  dxz    Ryd( 3d)     0.00143
    61    O    2  dxz    Ryd( 4d)     0.00012
    62    O    2  dxz    Ryd( 5d)     0.00000
    63    O    2  dyz    Ryd( 3d)     0.00615
    64    O    2  dyz    Ryd( 4d)     0.00015
    65    O    2  dyz    Ryd( 5d)     0.00000
    66    O    2  dx2y2  Ryd( 3d)     0.00478
    67    O    2  dx2y2  Ryd( 4d)     0.00011
    68    O    2  dx2y2  Ryd( 5d)     0.00000
    69    O    2  dz2    Ryd( 3d)     0.00412
    70    O    2  dz2    Ryd( 4d)     0.00009
    71    O    2  dz2    Ryd( 5d)     0.00000
    72    O    2  f(0)   Ryd( 4f)     0.00006
    73    O    2  f(C1)  Ryd( 4f)     0.00002
    74    O    2  f(S1)  Ryd( 4f)     0.00018
    75    O    2  f(C2)  Ryd( 4f)     0.00013
    76    O    2  f(S2)  Ryd( 4f)     0.00007
    77    O    2  f(C3)  Ryd( 4f)     0.00008
    78    O    2  f(S3)  Ryd( 4f)     0.00008

    79    N    3  S      Cor( 1S)     1.99930
    80    N    3  S      Val( 2S)     1.28239
    81    N    3  S      Ryd( 3S)     0.00077
    82    N    3  S      Ryd( 4S)     0.00003
    83    N    3  S      Ryd( 5S)     0.00000
    84    N    3  px     Val( 2p)     1.36055
    85    N    3  px     Ryd( 3p)     0.00200
    86    N    3  px     Ryd( 4p)     0.00011
    87    N    3  px     Ryd( 5p)     0.00004
    88    N    3  py     Val( 2p)     1.35419
    89    N    3  py     Ryd( 3p)     0.00197
    90    N    3  py     Ryd( 4p)     0.00007
    91    N    3  py     Ryd( 5p)     0.00003
    92    N    3  pz     Val( 2p)     1.48316
    93    N    3  pz     Ryd( 3p)     0.00219
    94    N    3  pz     Ryd( 4p)     0.00013
    95    N    3  pz     Ryd( 5p)     0.00002
    96    N    3  dxy    Ryd( 3d)     0.00161
    97    N    3  dxy    Ryd( 4d)     0.00012
    98    N    3  dxy    Ryd( 5d)     0.00001
    99    N    3  dxz    Ryd( 3d)     0.00142
   100    N    3  dxz    Ryd( 4d)     0.00011
   101    N    3  dxz    Ryd( 5d)     0.00001
   102    N    3  dyz    Ryd( 3d)     0.00142
   103    N    3  dyz    Ryd( 4d)     0.00012
   104    N    3  dyz    Ryd( 5d)     0.00000
   105    N    3  dx2y2  Ryd( 3d)     0.00148
   106    N    3  dx2y2  Ryd( 4d)     0.00023
   107    N    3  dx2y2  Ryd( 5d)     0.00000
   108    N    3  dz2    Ryd( 3d)     0.00094
   109    N    3  dz2    Ryd( 4d)     0.00007
   110    N    3  dz2    Ryd( 5d)     0.00001
   111    N    3  f(0)   Ryd( 4f)     0.00013
   112    N    3  f(C1)  Ryd( 4f)     0.00014
   113    N    3  f(S1)  Ryd( 4f)     0.00011
   114    N    3  f(C2)  Ryd( 4f)     0.00015
   115    N    3  f(S2)  Ryd( 4f)     0.00015
   116    N    3  f(C3)  Ryd( 4f)     0.00011
   117    N    3  f(S3)  Ryd( 4f)     0.00007

   118    C    4  S      Cor( 1S)     1.99911
   119    C    4  S      Val( 2S)     1.04412
   120    C    4  S      Ryd( 3S)     0.00246
   121    C    4  S      Ryd( 4S)     0.00003
   122    C    4  S      Ryd( 5S)     0.00001
   123    C    4  px     Val( 2p)     0.89749
   124    C    4  px     Ryd( 3p)     0.00351
   125    C    4  px     Ryd( 4p)     0.00023
   126    C    4  px     Ryd( 5p)     0.00009
   127    C    4  py     Val( 2p)     1.25579
   128    C    4  py     Ryd( 3p)     0.00662
   129    C    4  py     Ryd( 4p)     0.00008
   130    C    4  py     Ryd( 5p)     0.00006
   131    C    4  pz     Val( 2p)     1.05991
   132    C    4  pz     Ryd( 3p)     0.00145
   133    C    4  pz     Ryd( 4p)     0.00017
   134    C    4  pz     Ryd( 5p)     0.00009
   135    C    4  dxy    Ryd( 3d)     0.00059
   136    C    4  dxy    Ryd( 4d)     0.00028
   137    C    4  dxy    Ryd( 5d)     0.00003
   138    C    4  dxz    Ryd( 3d)     0.00193
   139    C    4  dxz    Ryd( 4d)     0.00054
   140    C    4  dxz    Ryd( 5d)     0.00001
   141    C    4  dyz    Ryd( 3d)     0.00139
   142    C    4  dyz    Ryd( 4d)     0.00021
   143    C    4  dyz    Ryd( 5d)     0.00001
   144    C    4  dx2y2  Ryd( 3d)     0.00197
   145    C    4  dx2y2  Ryd( 4d)     0.00044
   146    C    4  dx2y2  Ryd( 5d)     0.00002
   147    C    4  dz2    Ryd( 3d)     0.00046
   148    C    4  dz2    Ryd( 4d)     0.00024
   149    C    4  dz2    Ryd( 5d)     0.00002
   150    C    4  f(0)   Ryd( 4f)     0.00001
   151    C    4  f(C1)  Ryd( 4f)     0.00003
   152    C    4  f(S1)  Ryd( 4f)     0.00002
   153    C    4  f(C2)  Ryd( 4f)     0.00017
   154    C    4  f(S2)  Ryd( 4f)     0.00002
   155    C    4  f(C3)  Ryd( 4f)     0.00003
   156    C    4  f(S3)  Ryd( 4f)     0.00004

   157    C    5  S      Cor( 1S)     1.99929
   158    C    5  S      Val( 2S)     0.80382
   159    C    5  S      Ryd( 3S)     0.00421
   160    C    5  S      Ryd( 4S)     0.00005
   161    C    5  S      Ryd( 5S)     0.00002
   162    C    5  px     Val( 2p)     0.90647
   163    C    5  px     Ryd( 3p)     0.00527
   164    C    5  px     Ryd( 5p)     0.00012
   165    C    5  px     Ryd( 4p)     0.00013
   166    C    5  py     Val( 2p)     0.78634
   167    C    5  py     Ryd( 3p)     0.00890
   168    C    5  py     Ryd( 4p)     0.00019
   169    C    5  py     Ryd( 5p)     0.00017
   170    C    5  pz     Val( 2p)     0.79862
   171    C    5  pz     Ryd( 3p)     0.00707
   172    C    5  pz     Ryd( 4p)     0.00024
   173    C    5  pz     Ryd( 5p)     0.00009
   174    C    5  dxy    Ryd( 3d)     0.00174
   175    C    5  dxy    Ryd( 4d)     0.00031
   176    C    5  dxy    Ryd( 5d)     0.00001
   177    C    5  dxz    Ryd( 3d)     0.00229
   178    C    5  dxz    Ryd( 4d)     0.00060
   179    C    5  dxz    Ryd( 5d)     0.00001
   180    C    5  dyz    Ryd( 4d)     0.00060
   181    C    5  dyz    Ryd( 3d)     0.00087
   182    C    5  dyz    Ryd( 5d)     0.00001
   183    C    5  dx2y2  Ryd( 4d)     0.00091
   184    C    5  dx2y2  Ryd( 3d)     0.00095
   185    C    5  dx2y2  Ryd( 5d)     0.00002
   186    C    5  dz2    Ryd( 3d)     0.00162
   187    C    5  dz2    Ryd( 4d)     0.00031
   188    C    5  dz2    Ryd( 5d)     0.00001
   189    C    5  f(0)   Ryd( 4f)     0.00006
   190    C    5  f(C1)  Ryd( 4f)     0.00002
   191    C    5  f(S1)  Ryd( 4f)     0.00011
   192    C    5  f(C2)  Ryd( 4f)     0.00007
   193    C    5  f(S2)  Ryd( 4f)     0.00011
   194    C    5  f(C3)  Ryd( 4f)     0.00003
   195    C    5  f(S3)  Ryd( 4f)     0.00004

   196    O    6  S      Cor( 1S)     1.99976
   197    O    6  S      Val( 2S)     1.72464
   198    O    6  S      Ryd( 3S)     0.00076
   199    O    6  S      Ryd( 4S)     0.00009
   200    O    6  S      Ryd( 5S)     0.00000
   201    O    6  px     Val( 2p)     1.82575
   202    O    6  px     Ryd( 3p)     0.00282
   203    O    6  px     Ryd( 4p)     0.00015
   204    O    6  px     Ryd( 5p)     0.00001
   205    O    6  py     Val( 2p)     1.57446
   206    O    6  py     Ryd( 3p)     0.00217
   207    O    6  py     Ryd( 4p)     0.00008
   208    O    6  py     Ryd( 5p)     0.00005
   209    O    6  pz     Val( 2p)     1.55068
   210    O    6  pz     Ryd( 3p)     0.00315
   211    O    6  pz     Ryd( 4p)     0.00024
   212    O    6  pz     Ryd( 5p)     0.00003
   213    O    6  dxy    Ryd( 3d)     0.00189
   214    O    6  dxy    Ryd( 4d)     0.00005
   215    O    6  dxy    Ryd( 5d)     0.00000
   216    O    6  dxz    Ryd( 3d)     0.00533
   217    O    6  dxz    Ryd( 4d)     0.00012
   218    O    6  dxz    Ryd( 5d)     0.00000
   219    O    6  dyz    Ryd( 3d)     0.00826
   220    O    6  dyz    Ryd( 4d)     0.00036
   221    O    6  dyz    Ryd( 5d)     0.00000
   222    O    6  dx2y2  Ryd( 3d)     0.00101
   223    O    6  dx2y2  Ryd( 4d)     0.00030
   224    O    6  dx2y2  Ryd( 5d)     0.00000
   225    O    6  dz2    Ryd( 3d)     0.00615
   226    O    6  dz2    Ryd( 4d)     0.00006
   227    O    6  dz2    Ryd( 5d)     0.00000
   228    O    6  f(0)   Ryd( 4f)     0.00006
   229    O    6  f(C1)  Ryd( 4f)     0.00002
   230    O    6  f(S1)  Ryd( 4f)     0.00015
   231    O    6  f(C2)  Ryd( 4f)     0.00015
   232    O    6  f(S2)  Ryd( 4f)     0.00008
   233    O    6  f(C3)  Ryd( 4f)     0.00010
   234    O    6  f(S3)  Ryd( 4f)     0.00012

   235    N    7  S      Cor( 1S)     1.99928
   236    N    7  S      Val( 2S)     1.28425
   237    N    7  S      Ryd( 3S)     0.00079
   238    N    7  S      Ryd( 4S)     0.00003
   239    N    7  S      Ryd( 5S)     0.00000
   240    N    7  px     Val( 2p)     1.30266
   241    N    7  px     Ryd( 3p)     0.00124
   242    N    7  px     Ryd( 4p)     0.00009
   243    N    7  px     Ryd( 5p)     0.00007
   244    N    7  py     Val( 2p)     1.44272
   245    N    7  py     Ryd( 3p)     0.00211
   246    N    7  py     Ryd( 4p)     0.00007
   247    N    7  py     Ryd( 5p)     0.00002
   248    N    7  pz     Val( 2p)     1.45491
   249    N    7  pz     Ryd( 3p)     0.00236
   250    N    7  pz     Ryd( 4p)     0.00008
   251    N    7  pz     Ryd( 5p)     0.00002
   252    N    7  dxy    Ryd( 3d)     0.00220
   253    N    7  dxy    Ryd( 4d)     0.00006
   254    N    7  dxy    Ryd( 5d)     0.00001
   255    N    7  dxz    Ryd( 3d)     0.00135
   256    N    7  dxz    Ryd( 4d)     0.00010
   257    N    7  dxz    Ryd( 5d)     0.00001
   258    N    7  dyz    Ryd( 3d)     0.00214
   259    N    7  dyz    Ryd( 4d)     0.00010
   260    N    7  dyz    Ryd( 5d)     0.00001
   261    N    7  dx2y2  Ryd( 3d)     0.00102
   262    N    7  dx2y2  Ryd( 4d)     0.00014
   263    N    7  dx2y2  Ryd( 5d)     0.00001
   264    N    7  dz2    Ryd( 3d)     0.00107
   265    N    7  dz2    Ryd( 4d)     0.00004
   266    N    7  dz2    Ryd( 5d)     0.00001
   267    N    7  f(0)   Ryd( 4f)     0.00008
   268    N    7  f(C1)  Ryd( 4f)     0.00005
   269    N    7  f(S1)  Ryd( 4f)     0.00018
   270    N    7  f(C2)  Ryd( 4f)     0.00014
   271    N    7  f(S2)  Ryd( 4f)     0.00015
   272    N    7  f(C3)  Ryd( 4f)     0.00011
   273    N    7  f(S3)  Ryd( 4f)     0.00009

   274    H    8  S      Val( 1S)     0.73937
   275    H    8  S      Ryd( 2S)     0.00074
   276    H    8  S      Ryd( 3S)     0.00006
   277    H    8  S      Ryd( 4S)     0.00005
   278    H    8  px     Ryd( 2p)     0.00033
   279    H    8  px     Ryd( 3p)     0.00012
   280    H    8  px     Ryd( 4p)     0.00001
   281    H    8  py     Ryd( 2p)     0.00059
   282    H    8  py     Ryd( 3p)     0.00012
   283    H    8  py     Ryd( 4p)     0.00001
   284    H    8  pz     Ryd( 2p)     0.00042
   285    H    8  pz     Ryd( 3p)     0.00020
   286    H    8  pz     Ryd( 4p)     0.00000
   287    H    8  dxy    Ryd( 3d)     0.00002
   288    H    8  dxz    Ryd( 3d)     0.00002
   289    H    8  dyz    Ryd( 3d)     0.00001
   290    H    8  dx2y2  Ryd( 3d)     0.00002
   291    H    8  dz2    Ryd( 3d)     0.00002

   292    H    9  S      Val( 1S)     0.73240
   293    H    9  S      Ryd( 2S)     0.00042
   294    H    9  S      Ryd( 3S)     0.00004
   295    H    9  S      Ryd( 4S)     0.00002
   296    H    9  px     Ryd( 2p)     0.00031
   297    H    9  px     Ryd( 3p)     0.00008
   298    H    9  px     Ryd( 4p)     0.00001
   299    H    9  py     Ryd( 2p)     0.00039
   300    H    9  py     Ryd( 3p)     0.00014
   301    H    9  py     Ryd( 4p)     0.00001
   302    H    9  pz     Ryd( 2p)     0.00026
   303    H    9  pz     Ryd( 3p)     0.00013
   304    H    9  pz     Ryd( 4p)     0.00001
   305    H    9  dxy    Ryd( 3d)     0.00002
   306    H    9  dxz    Ryd( 3d)     0.00001
   307    H    9  dyz    Ryd( 3d)     0.00002
   308    H    9  dx2y2  Ryd( 3d)     0.00001
   309    H    9  dz2    Ryd( 3d)     0.00001

   310    H   10  S      Val( 1S)     0.55177
   311    H   10  S      Ryd( 2S)     0.00044
   312    H   10  S      Ryd( 3S)     0.00006
   313    H   10  S      Ryd( 4S)     0.00001
   314    H   10  px     Ryd( 2p)     0.00061
   315    H   10  px     Ryd( 3p)     0.00019
   316    H   10  px     Ryd( 4p)     0.00001
   317    H   10  py     Ryd( 2p)     0.00104
   318    H   10  py     Ryd( 3p)     0.00013
   319    H   10  py     Ryd( 4p)     0.00002
   320    H   10  pz     Ryd( 2p)     0.00045
   321    H   10  pz     Ryd( 3p)     0.00029
   322    H   10  pz     Ryd( 4p)     0.00001
   323    H   10  dxy    Ryd( 3d)     0.00001
   324    H   10  dxz    Ryd( 3d)     0.00002
   325    H   10  dyz    Ryd( 3d)     0.00001
   326    H   10  dx2y2  Ryd( 3d)     0.00002
   327    H   10  dz2    Ryd( 3d)     0.00001

   328    H   11  S      Val( 1S)     0.56962
   329    H   11  S      Ryd( 2S)     0.00044
   330    H   11  S      Ryd( 3S)     0.00009
   331    H   11  S      Ryd( 4S)     0.00001
   332    H   11  px     Ryd( 2p)     0.00063
   333    H   11  px     Ryd( 3p)     0.00010
   334    H   11  px     Ryd( 4p)     0.00001
   335    H   11  py     Ryd( 2p)     0.00060
   336    H   11  py     Ryd( 3p)     0.00021
   337    H   11  py     Ryd( 4p)     0.00001
   338    H   11  pz     Ryd( 2p)     0.00072
   339    H   11  pz     Ryd( 3p)     0.00024
   340    H   11  pz     Ryd( 4p)     0.00001
   341    H   11  dxy    Ryd( 3d)     0.00001
   342    H   11  dxz    Ryd( 3d)     0.00001
   343    H   11  dyz    Ryd( 3d)     0.00001
   344    H   11  dx2y2  Ryd( 3d)     0.00001
   345    H   11  dz2    Ryd( 3d)     0.00001

   346    C   12  S      Cor( 1S)     1.99927
   347    C   12  S      Val( 2S)     1.10457
   348    C   12  S      Ryd( 3S)     0.00172
   349    C   12  S      Ryd( 4S)     0.00002
   350    C   12  S      Ryd( 5S)     0.00000
   351    C   12  px     Val( 2p)     0.87881
   352    C   12  px     Ryd( 3p)     0.00298
   353    C   12  px     Ryd( 5p)     0.00006
   354    C   12  px     Ryd( 4p)     0.00007
   355    C   12  py     Val( 2p)     1.22776
   356    C   12  py     Ryd( 3p)     0.00236
   357    C   12  py     Ryd( 4p)     0.00004
   358    C   12  py     Ryd( 5p)     0.00003
   359    C   12  pz     Val( 2p)     1.16727
   360    C   12  pz     Ryd( 3p)     0.00174
   361    C   12  pz     Ryd( 4p)     0.00005
   362    C   12  pz     Ryd( 5p)     0.00003
   363    C   12  dxy    Ryd( 3d)     0.00084
   364    C   12  dxy    Ryd( 4d)     0.00011
   365    C   12  dxy    Ryd( 5d)     0.00001
   366    C   12  dxz    Ryd( 3d)     0.00167
   367    C   12  dxz    Ryd( 4d)     0.00013
   368    C   12  dxz    Ryd( 5d)     0.00001
   369    C   12  dyz    Ryd( 3d)     0.00199
   370    C   12  dyz    Ryd( 4d)     0.00007
   371    C   12  dyz    Ryd( 5d)     0.00000
   372    C   12  dx2y2  Ryd( 3d)     0.00161
   373    C   12  dx2y2  Ryd( 4d)     0.00005
   374    C   12  dx2y2  Ryd( 5d)     0.00001
   375    C   12  dz2    Ryd( 3d)     0.00071
   376    C   12  dz2    Ryd( 4d)     0.00003
   377    C   12  dz2    Ryd( 5d)     0.00001
   378    C   12  f(0)   Ryd( 4f)     0.00001
   379    C   12  f(C1)  Ryd( 4f)     0.00006
   380    C   12  f(S1)  Ryd( 4f)     0.00003
   381    C   12  f(C2)  Ryd( 4f)     0.00009
   382    C   12  f(S2)  Ryd( 4f)     0.00007
   383    C   12  f(C3)  Ryd( 4f)     0.00003
   384    C   12  f(S3)  Ryd( 4f)     0.00003

   385    H   13  S      Val( 1S)     0.74427
   386    H   13  S      Ryd( 2S)     0.00025
   387    H   13  S      Ryd( 3S)     0.00007
   388    H   13  S      Ryd( 4S)     0.00002
   389    H   13  px     Ryd( 2p)     0.00011
   390    H   13  px     Ryd( 3p)     0.00005
   391    H   13  px     Ryd( 4p)     0.00000
   392    H   13  py     Ryd( 2p)     0.00056
   393    H   13  py     Ryd( 3p)     0.00011
   394    H   13  py     Ryd( 4p)     0.00000
   395    H   13  pz     Ryd( 2p)     0.00011
   396    H   13  pz     Ryd( 3p)     0.00008
   397    H   13  pz     Ryd( 4p)     0.00000
   398    H   13  dxy    Ryd( 3d)     0.00001
   399    H   13  dxz    Ryd( 3d)     0.00001
   400    H   13  dyz    Ryd( 3d)     0.00001
   401    H   13  dx2y2  Ryd( 3d)     0.00001
   402    H   13  dz2    Ryd( 3d)     0.00000

   403    H   14  S      Val( 1S)     0.76247
   404    H   14  S      Ryd( 2S)     0.00048
   405    H   14  S      Ryd( 3S)     0.00006
   406    H   14  S      Ryd( 4S)     0.00002
   407    H   14  px     Ryd( 2p)     0.00020
   408    H   14  px     Ryd( 3p)     0.00009
   409    H   14  px     Ryd( 4p)     0.00001
   410    H   14  py     Ryd( 2p)     0.00044
   411    H   14  py     Ryd( 3p)     0.00010
   412    H   14  py     Ryd( 4p)     0.00001
   413    H   14  pz     Ryd( 2p)     0.00020
   414    H   14  pz     Ryd( 3p)     0.00010
   415    H   14  pz     Ryd( 4p)     0.00000
   416    H   14  dxy    Ryd( 3d)     0.00001
   417    H   14  dxz    Ryd( 3d)     0.00001
   418    H   14  dyz    Ryd( 3d)     0.00002
   419    H   14  dx2y2  Ryd( 3d)     0.00001
   420    H   14  dz2    Ryd( 3d)     0.00001

   421    H   15  S      Val( 1S)     0.75655
   422    H   15  S      Ryd( 2S)     0.00027
   423    H   15  S      Ryd( 3S)     0.00007
   424    H   15  S      Ryd( 4S)     0.00002
   425    H   15  px     Ryd( 2p)     0.00010
   426    H   15  px     Ryd( 3p)     0.00007
   427    H   15  px     Ryd( 4p)     0.00000
   428    H   15  py     Ryd( 2p)     0.00016
   429    H   15  py     Ryd( 3p)     0.00008
   430    H   15  py     Ryd( 4p)     0.00000
   431    H   15  pz     Ryd( 2p)     0.00056
   432    H   15  pz     Ryd( 3p)     0.00009
   433    H   15  pz     Ryd( 4p)     0.00000
   434    H   15  dxy    Ryd( 3d)     0.00001
   435    H   15  dxz    Ryd( 3d)     0.00002
   436    H   15  dyz    Ryd( 3d)     0.00001
   437    H   15  dx2y2  Ryd( 3d)     0.00001
   438    H   15  dz2    Ryd( 3d)     0.00001

   439    C   16  S      Cor( 1S)     1.99918
   440    C   16  S      Val( 2S)     1.13831
   441    C   16  S      Ryd( 3S)     0.00046
   442    C   16  S      Ryd( 4S)     0.00001
   443    C   16  S      Ryd( 5S)     0.00000
   444    C   16  px     Val( 2p)     1.06277
   445    C   16  px     Ryd( 3p)     0.00138
   446    C   16  px     Ryd( 4p)     0.00004
   447    C   16  px     Ryd( 5p)     0.00003
   448    C   16  py     Val( 2p)     1.25792
   449    C   16  py     Ryd( 3p)     0.00194
   450    C   16  py     Ryd( 4p)     0.00004
   451    C   16  py     Ryd( 5p)     0.00001
   452    C   16  pz     Val( 2p)     1.18502
   453    C   16  pz     Ryd( 3p)     0.00096
   454    C   16  pz     Ryd( 4p)     0.00005
   455    C   16  pz     Ryd( 5p)     0.00002
   456    C   16  dxy    Ryd( 3d)     0.00046
   457    C   16  dxy    Ryd( 4d)     0.00005
   458    C   16  dxy    Ryd( 5d)     0.00003
   459    C   16  dxz    Ryd( 3d)     0.00226
   460    C   16  dxz    Ryd( 4d)     0.00010
   461    C   16  dxz    Ryd( 5d)     0.00002
   462    C   16  dyz    Ryd( 3d)     0.00208
   463    C   16  dyz    Ryd( 4d)     0.00011
   464    C   16  dyz    Ryd( 5d)     0.00001
   465    C   16  dx2y2  Ryd( 3d)     0.00249
   466    C   16  dx2y2  Ryd( 4d)     0.00012
   467    C   16  dx2y2  Ryd( 5d)     0.00001
   468    C   16  dz2    Ryd( 3d)     0.00076
   469    C   16  dz2    Ryd( 4d)     0.00003
   470    C   16  dz2    Ryd( 5d)     0.00002
   471    C   16  f(0)   Ryd( 4f)     0.00001
   472    C   16  f(C1)  Ryd( 4f)     0.00001
   473    C   16  f(S1)  Ryd( 4f)     0.00001
   474    C   16  f(C2)  Ryd( 4f)     0.00018
   475    C   16  f(S2)  Ryd( 4f)     0.00001
   476    C   16  f(C3)  Ryd( 4f)     0.00001
   477    C   16  f(S3)  Ryd( 4f)     0.00002

   478    H   17  S      Val( 1S)     0.70746
   479    H   17  S      Ryd( 2S)     0.00031
   480    H   17  S      Ryd( 3S)     0.00007
   481    H   17  S      Ryd( 4S)     0.00001
   482    H   17  px     Ryd( 2p)     0.00021
   483    H   17  px     Ryd( 3p)     0.00009
   484    H   17  px     Ryd( 4p)     0.00001
   485    H   17  py     Ryd( 3p)     0.00007
   486    H   17  py     Ryd( 2p)     0.00008
   487    H   17  py     Ryd( 4p)     0.00001
   488    H   17  pz     Ryd( 2p)     0.00035
   489    H   17  pz     Ryd( 3p)     0.00011
   490    H   17  pz     Ryd( 4p)     0.00000
   491    H   17  dxy    Ryd( 3d)     0.00000
   492    H   17  dxz    Ryd( 3d)     0.00001
   493    H   17  dyz    Ryd( 3d)     0.00001
   494    H   17  dx2y2  Ryd( 3d)     0.00001
   495    H   17  dz2    Ryd( 3d)     0.00001

   496    H   18  S      Val( 1S)     0.71652
   497    H   18  S      Ryd( 2S)     0.00034
   498    H   18  S      Ryd( 3S)     0.00006
   499    H   18  S      Ryd( 4S)     0.00002
   500    H   18  px     Ryd( 2p)     0.00019
   501    H   18  px     Ryd( 3p)     0.00006
   502    H   18  px     Ryd( 4p)     0.00000
   503    H   18  py     Ryd( 2p)     0.00039
   504    H   18  py     Ryd( 3p)     0.00013
   505    H   18  py     Ryd( 4p)     0.00000
   506    H   18  pz     Ryd( 2p)     0.00019
   507    H   18  pz     Ryd( 3p)     0.00010
   508    H   18  pz     Ryd( 4p)     0.00001
   509    H   18  dxy    Ryd( 3d)     0.00001
   510    H   18  dxz    Ryd( 3d)     0.00001
   511    H   18  dyz    Ryd( 3d)     0.00001
   512    H   18  dx2y2  Ryd( 3d)     0.00001
   513    H   18  dz2    Ryd( 3d)     0.00000

   514    H   19  S      Val( 1S)     0.73900
   515    H   19  S      Ryd( 2S)     0.00028
   516    H   19  S      Ryd( 3S)     0.00005
   517    H   19  S      Ryd( 4S)     0.00002
   518    H   19  px     Ryd( 2p)     0.00023
   519    H   19  px     Ryd( 3p)     0.00010
   520    H   19  px     Ryd( 4p)     0.00001
   521    H   19  py     Ryd( 2p)     0.00045
   522    H   19  py     Ryd( 3p)     0.00012
   523    H   19  py     Ryd( 4p)     0.00001
   524    H   19  pz     Ryd( 3p)     0.00010
   525    H   19  pz     Ryd( 2p)     0.00013
   526    H   19  pz     Ryd( 4p)     0.00001
   527    H   19  dxy    Ryd( 3d)     0.00000
   528    H   19  dxz    Ryd( 3d)     0.00001
   529    H   19  dyz    Ryd( 3d)     0.00001
   530    H   19  dx2y2  Ryd( 3d)     0.00001
   531    H   19  dz2    Ryd( 3d)     0.00000

   532   Cu   20  S      Cor( 1S)     2.00000
   533   Cu   20  S      Cor( 2S)     2.00000
   534   Cu   20  S      Cor( 3S)     1.99987
   535   Cu   20  S      Val( 4S)     0.06086
   536   Cu   20  S      Ryd( 5S)     0.00054
   537   Cu   20  S      Ryd( 6S)     0.00010
   538   Cu   20  S      Ryd( 7S)     0.00002
   539   Cu   20  S      Ryd( 8S)     0.00000
   540   Cu   20  S      Ryd(10S)     0.00000
   541   Cu   20  S      Ryd( 9S)     0.00000
   542   Cu   20  px     Cor( 2p)     2.00000
   543   Cu   20  px     Cor( 3p)     2.00000
   544   Cu   20  px     Val( 4p)     0.00504
   545   Cu   20  px     Ryd( 5p)     0.00089
   546   Cu   20  px     Ryd( 6p)     0.00005
   547   Cu   20  px     Ryd( 7p)     0.00000
   548   Cu   20  px     Ryd( 8p)     0.00000
   549   Cu   20  py     Cor( 2p)     2.00000
   550   Cu   20  py     Cor( 3p)     1.99986
   551   Cu   20  py     Val( 4p)     0.00599
   552   Cu   20  py     Ryd( 5p)     0.00107
   553   Cu   20  py     Ryd( 6p)     0.00007
   554   Cu   20  py     Ryd( 7p)     0.00000
   555   Cu   20  py     Ryd( 8p)     0.00000
   556   Cu   20  pz     Cor( 2p)     2.00000
   557   Cu   20  pz     Cor( 3p)     1.99996
   558   Cu   20  pz     Val( 4p)     0.00133
   559   Cu   20  pz     Ryd( 5p)     0.00059
   560   Cu   20  pz     Ryd( 6p)     0.00004
   561   Cu   20  pz     Ryd( 7p)     0.00000
   562   Cu   20  pz     Ryd( 8p)     0.00000
   563   Cu   20  dxy    Val( 3d)     1.99931
   564   Cu   20  dxy    Ryd( 4d)     0.00014
   565   Cu   20  dxy    Ryd( 5d)     0.00002
   566   Cu   20  dxy    Ryd( 6d)     0.00000
   567   Cu   20  dxz    Val( 3d)     1.99700
   568   Cu   20  dxz    Ryd( 4d)     0.00008
   569   Cu   20  dxz    Ryd( 5d)     0.00001
   570   Cu   20  dxz    Ryd( 6d)     0.00000
   571   Cu   20  dyz    Val( 3d)     1.98409
   572   Cu   20  dyz    Ryd( 4d)     0.00018
   573   Cu   20  dyz    Ryd( 5d)     0.00000
   574   Cu   20  dyz    Ryd( 6d)     0.00000
   575   Cu   20  dx2y2  Val( 3d)     1.96042
   576   Cu   20  dx2y2  Ryd( 4d)     0.00026
   577   Cu   20  dx2y2  Ryd( 5d)     0.00001
   578   Cu   20  dx2y2  Ryd( 6d)     0.00000
   579   Cu   20  dz2    Val( 3d)     1.99608
   580   Cu   20  dz2    Ryd( 4d)     0.00009
   581   Cu   20  dz2    Ryd( 5d)     0.00000
   582   Cu   20  dz2    Ryd( 6d)     0.00000
   583   Cu   20  f(0)   Ryd( 4f)     0.00002
   584   Cu   20  f(0)   Ryd( 5f)     0.00001
   585   Cu   20  f(0)   Ryd( 6f)     0.00000
   586   Cu   20  f(C1)  Ryd( 4f)     0.00001
   587   Cu   20  f(C1)  Ryd( 5f)     0.00000
   588   Cu   20  f(C1)  Ryd( 6f)     0.00000
   589   Cu   20  f(S1)  Ryd( 4f)     0.00004
   590   Cu   20  f(S1)  Ryd( 5f)     0.00001
   591   Cu   20  f(S1)  Ryd( 6f)     0.00000
   592   Cu   20  f(C2)  Ryd( 4f)     0.00001
   593   Cu   20  f(C2)  Ryd( 5f)     0.00001
   594   Cu   20  f(C2)  Ryd( 6f)     0.00000
   595   Cu   20  f(S2)  Ryd( 4f)     0.00001
   596   Cu   20  f(S2)  Ryd( 5f)     0.00000
   597   Cu   20  f(S2)  Ryd( 6f)     0.00000
   598   Cu   20  f(C3)  Ryd( 4f)     0.00002
   599   Cu   20  f(C3)  Ryd( 5f)     0.00001
   600   Cu   20  f(C3)  Ryd( 6f)     0.00000
   601   Cu   20  f(S3)  Ryd( 4f)     0.00004
   602   Cu   20  f(S3)  Ryd( 5f)     0.00001
   603   Cu   20  f(S3)  Ryd( 6f)     0.00000
   604   Cu   20  g(0)   Ryd( 5g)     0.00000
   605   Cu   20  g(C1)  Ryd( 5g)     0.00000
   606   Cu   20  g(S1)  Ryd( 5g)     0.00000
   607   Cu   20  g(C2)  Ryd( 5g)     0.00000
   608   Cu   20  g(S2)  Ryd( 5g)     0.00000
   609   Cu   20  g(C3)  Ryd( 5g)     0.00000
   610   Cu   20  g(S3)  Ryd( 5g)     0.00000
   611   Cu   20  g(C4)  Ryd( 5g)     0.00000
   612   Cu   20  g(S4)  Ryd( 5g)     0.00000


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.68857      1.99937     3.27905    0.03301     5.31143
      O    2   -0.26796      1.99978     6.24147    0.02672     8.26796
      N    3   -0.49536      1.99930     5.48029    0.01577     7.49536
      C    4   -0.27968      1.99911     4.25732    0.02325     6.27968
      C    5    0.66830      1.99929     3.29523    0.03718     5.33170
      O    6   -0.70907      1.99976     6.67554    0.03377     8.70907
      N    7   -0.49977      1.99928     5.48453    0.01596     7.49977
      H    8    0.25789      0.00000     0.73937    0.00274     0.74211
      H    9    0.26571      0.00000     0.73240    0.00189     0.73429
      H   10    0.44491      0.00000     0.55177    0.00332     0.55509
      H   11    0.42727      0.00000     0.56962    0.00312     0.57273
      C   12   -0.39435      1.99927     4.37841    0.01667     6.39435
      H   13    0.25432      0.00000     0.74427    0.00141     0.74568
      H   14    0.23576      0.00000     0.76247    0.00177     0.76424
      H   15    0.24197      0.00000     0.75655    0.00147     0.75803
      C   16   -0.65692      1.99918     4.64402    0.01372     6.65692
      H   17    0.29118      0.00000     0.70746    0.00137     0.70882
      H   18    0.28194      0.00000     0.71652    0.00154     0.71806
      H   19    0.25946      0.00000     0.73900    0.00154     0.74054
     Cu   20    0.98584     17.99967    10.01012    0.00436    28.01416
 =======================================================================
   * Total *    2.00000     35.99401    60.76540    0.24059    97.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      35.99401 ( 99.9834% of  36)
   Valence                   60.76540 ( 99.6154% of  61)
   Natural Minimal Basis     96.75941 ( 99.7520% of  97)
   Natural Rydberg Basis      0.24059 (  0.2480% of  97)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 0.83)2p( 2.45)3p( 0.02)3d( 0.01)
      O    2      [core]2S( 1.74)2p( 4.50)3d( 0.02)
      N    3      [core]2S( 1.28)2p( 4.20)3p( 0.01)3d( 0.01)
      C    4      [core]2S( 1.04)2p( 3.21)3p( 0.01)3d( 0.01)
      C    5      [core]2S( 0.80)2p( 2.49)3p( 0.02)3d( 0.01)
      O    6      [core]2S( 1.72)2p( 4.95)3p( 0.01)3d( 0.02)
      N    7      [core]2S( 1.28)2p( 4.20)3p( 0.01)3d( 0.01)
      H    8            1S( 0.74)
      H    9            1S( 0.73)
      H   10            1S( 0.55)
      H   11            1S( 0.57)
      C   12      [core]2S( 1.10)2p( 3.27)3p( 0.01)3d( 0.01)
      H   13            1S( 0.74)
      H   14            1S( 0.76)
      H   15            1S( 0.76)
      C   16      [core]2S( 1.14)2p( 3.51)3d( 0.01)
      H   17            1S( 0.71)
      H   18            1S( 0.72)
      H   19            1S( 0.74)
     Cu   20      [core]4S( 0.06)3d( 9.94)4p( 0.01)


 ***************************************************
 *******         Alpha spin orbitals         *******
 ***************************************************


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     0.99969     -10.51591
     2    C    1  S      Val( 2S)     0.41315      -0.51964
     3    C    1  S      Ryd( 3S)     0.00176       0.53350
     4    C    1  S      Ryd( 5S)     0.00003      11.95300
     5    C    1  S      Ryd( 4S)     0.00002       9.59675
     6    C    1  px     Val( 2p)     0.44479      -0.41765
     7    C    1  px     Ryd( 3p)     0.00193       0.93672
     8    C    1  px     Ryd( 4p)     0.00004       0.97991
     9    C    1  px     Ryd( 5p)     0.00006       1.82945
    10    C    1  py     Val( 2p)     0.37073      -0.36970
    11    C    1  py     Ryd( 3p)     0.00495       0.78169
    12    C    1  py     Ryd( 4p)     0.00011       0.96739
    13    C    1  py     Ryd( 5p)     0.00005       1.99292
    14    C    1  pz     Val( 2p)     0.37445      -0.44123
    15    C    1  pz     Ryd( 3p)     0.00183       0.62917
    16    C    1  pz     Ryd( 4p)     0.00008       0.88155
    17    C    1  pz     Ryd( 5p)     0.00006       1.83975
    18    C    1  dxy    Ryd( 3d)     0.00140       1.97972
    19    C    1  dxy    Ryd( 4d)     0.00016       2.18334
    20    C    1  dxy    Ryd( 5d)     0.00001       7.10853
    21    C    1  dxz    Ryd( 4d)     0.00045       1.87927
    22    C    1  dxz    Ryd( 3d)     0.00023       1.87922
    23    C    1  dxz    Ryd( 5d)     0.00001       7.04603
    24    C    1  dyz    Ryd( 4d)     0.00079       1.89538
    25    C    1  dyz    Ryd( 3d)     0.00029       1.63615
    26    C    1  dyz    Ryd( 5d)     0.00001       6.93860
    27    C    1  dx2y2  Ryd( 4d)     0.00102       2.23457
    28    C    1  dx2y2  Ryd( 3d)     0.00029       1.97151
    29    C    1  dx2y2  Ryd( 5d)     0.00001       7.25623
    30    C    1  dz2    Ryd( 4d)     0.00070       1.63404
    31    C    1  dz2    Ryd( 3d)     0.00017       1.60680
    32    C    1  dz2    Ryd( 5d)     0.00000       6.76649
    33    C    1  f(0)   Ryd( 4f)     0.00003       3.27516
    34    C    1  f(C1)  Ryd( 4f)     0.00002       3.29144
    35    C    1  f(S1)  Ryd( 4f)     0.00005       3.39566
    36    C    1  f(C2)  Ryd( 4f)     0.00003       3.58271
    37    C    1  f(S2)  Ryd( 4f)     0.00003       3.67935
    38    C    1  f(C3)  Ryd( 4f)     0.00002       3.73770
    39    C    1  f(S3)  Ryd( 4f)     0.00003       3.81276

    40    O    2  S      Cor( 1S)     0.99989     -19.26692
    41    O    2  S      Val( 2S)     0.87288      -1.32155
    42    O    2  S      Ryd( 4S)     0.00012       1.55496
    43    O    2  S      Ryd( 3S)     0.00005       1.41852
    44    O    2  S      Ryd( 5S)     0.00000      49.08531
    45    O    2  px     Val( 2p)     0.92956      -0.69730
    46    O    2  px     Ryd( 3p)     0.00104       0.45770
    47    O    2  px     Ryd( 4p)     0.00007       0.98638
    48    O    2  px     Ryd( 5p)     0.00001       4.79711
    49    O    2  py     Val( 2p)     0.80096      -0.66305
    50    O    2  py     Ryd( 3p)     0.00034       0.46315
    51    O    2  py     Ryd( 4p)     0.00006       1.20883
    52    O    2  py     Ryd( 5p)     0.00002       4.98910
    53    O    2  pz     Val( 2p)     0.82605      -0.64829
    54    O    2  pz     Ryd( 3p)     0.00050       0.37601
    55    O    2  pz     Ryd( 4p)     0.00004       0.94825
    56    O    2  pz     Ryd( 5p)     0.00001       4.74173
    57    O    2  dxy    Ryd( 3d)     0.00286       1.13814
    58    O    2  dxy    Ryd( 4d)     0.00008       3.12844
    59    O    2  dxy    Ryd( 5d)     0.00000      14.08102
    60    O    2  dxz    Ryd( 3d)     0.00089       0.97013
    61    O    2  dxz    Ryd( 4d)     0.00006       3.05023
    62    O    2  dxz    Ryd( 5d)     0.00000      14.01217
    63    O    2  dyz    Ryd( 3d)     0.00313       1.27117
    64    O    2  dyz    Ryd( 4d)     0.00008       3.11115
    65    O    2  dyz    Ryd( 5d)     0.00000      14.14082
    66    O    2  dx2y2  Ryd( 3d)     0.00265       1.23832
    67    O    2  dx2y2  Ryd( 4d)     0.00004       3.15061
    68    O    2  dx2y2  Ryd( 5d)     0.00000      14.10596
    69    O    2  dz2    Ryd( 3d)     0.00208       0.97316
    70    O    2  dz2    Ryd( 4d)     0.00005       3.04870
    71    O    2  dz2    Ryd( 5d)     0.00000      14.04967
    72    O    2  f(0)   Ryd( 4f)     0.00004       4.94707
    73    O    2  f(C1)  Ryd( 4f)     0.00001       4.76365
    74    O    2  f(S1)  Ryd( 4f)     0.00009       5.20589
    75    O    2  f(C2)  Ryd( 4f)     0.00006       5.09496
    76    O    2  f(S2)  Ryd( 4f)     0.00004       5.07342
    77    O    2  f(C3)  Ryd( 4f)     0.00002       5.09738
    78    O    2  f(S3)  Ryd( 4f)     0.00002       5.11769

    79    N    3  S      Cor( 1S)     0.99965     -14.54382
    80    N    3  S      Val( 2S)     0.64571      -0.91852
    81    N    3  S      Ryd( 4S)     0.00038       1.61150
    82    N    3  S      Ryd( 3S)     0.00002       1.14026
    83    N    3  S      Ryd( 5S)     0.00000      34.76904
    84    N    3  px     Val( 2p)     0.68473      -0.59095
    85    N    3  px     Ryd( 4p)     0.00097       1.08884
    86    N    3  px     Ryd( 3p)     0.00006       0.88487
    87    N    3  px     Ryd( 5p)     0.00002       4.37393
    88    N    3  py     Val( 2p)     0.70808      -0.60538
    89    N    3  py     Ryd( 4p)     0.00098       0.91183
    90    N    3  py     Ryd( 3p)     0.00004       0.65297
    91    N    3  py     Ryd( 5p)     0.00001       4.50803
    92    N    3  pz     Val( 2p)     0.78345      -0.60581
    93    N    3  pz     Ryd( 4p)     0.00120       0.69176
    94    N    3  pz     Ryd( 3p)     0.00006       0.61400
    95    N    3  pz     Ryd( 5p)     0.00001       4.08493
    96    N    3  dxy    Ryd( 3d)     0.00082       1.81407
    97    N    3  dxy    Ryd( 4d)     0.00006       2.80812
    98    N    3  dxy    Ryd( 5d)     0.00001      10.21767
    99    N    3  dxz    Ryd( 3d)     0.00069       1.38706
   100    N    3  dxz    Ryd( 4d)     0.00006       2.69703
   101    N    3  dxz    Ryd( 5d)     0.00000      10.12705
   102    N    3  dyz    Ryd( 3d)     0.00073       1.09551
   103    N    3  dyz    Ryd( 4d)     0.00006       2.67028
   104    N    3  dyz    Ryd( 5d)     0.00000      10.06605
   105    N    3  dx2y2  Ryd( 3d)     0.00074       1.57556
   106    N    3  dx2y2  Ryd( 4d)     0.00011       2.83817
   107    N    3  dx2y2  Ryd( 5d)     0.00000      10.26498
   108    N    3  dz2    Ryd( 3d)     0.00046       1.11967
   109    N    3  dz2    Ryd( 4d)     0.00003       2.51191
   110    N    3  dz2    Ryd( 5d)     0.00000       9.94264
   111    N    3  f(0)   Ryd( 4f)     0.00006       3.92103
   112    N    3  f(C1)  Ryd( 4f)     0.00007       3.98550
   113    N    3  f(S1)  Ryd( 4f)     0.00006       3.99760
   114    N    3  f(C2)  Ryd( 4f)     0.00007       4.26467
   115    N    3  f(S2)  Ryd( 4f)     0.00007       4.19497
   116    N    3  f(C3)  Ryd( 4f)     0.00006       4.31594
   117    N    3  f(S3)  Ryd( 4f)     0.00004       4.35306

   118    C    4  S      Cor( 1S)     0.99956     -10.41727
   119    C    4  S      Val( 2S)     0.52151      -0.59522
   120    C    4  S      Ryd( 3S)     0.00123       0.97916
   121    C    4  S      Ryd( 4S)     0.00001       3.24038
   122    C    4  S      Ryd( 5S)     0.00000      19.87145
   123    C    4  px     Val( 2p)     0.44698      -0.42649
   124    C    4  px     Ryd( 3p)     0.00174       0.85928
   125    C    4  px     Ryd( 4p)     0.00012       1.53883
   126    C    4  px     Ryd( 5p)     0.00005       1.57695
   127    C    4  py     Val( 2p)     0.62749      -0.45707
   128    C    4  py     Ryd( 3p)     0.00339       0.74132
   129    C    4  py     Ryd( 5p)     0.00004       1.88551
   130    C    4  py     Ryd( 4p)     0.00003       1.36806
   131    C    4  pz     Val( 2p)     0.54051      -0.44918
   132    C    4  pz     Ryd( 3p)     0.00072       0.69815
   133    C    4  pz     Ryd( 5p)     0.00009       1.70683
   134    C    4  pz     Ryd( 4p)     0.00005       1.28634
   135    C    4  dxy    Ryd( 3d)     0.00030       1.18597
   136    C    4  dxy    Ryd( 4d)     0.00015       2.26657
   137    C    4  dxy    Ryd( 5d)     0.00001       6.23282
   138    C    4  dxz    Ryd( 3d)     0.00097       1.73754
   139    C    4  dxz    Ryd( 4d)     0.00027       2.32397
   140    C    4  dxz    Ryd( 5d)     0.00001       6.88821
   141    C    4  dyz    Ryd( 3d)     0.00070       1.25333
   142    C    4  dyz    Ryd( 4d)     0.00011       2.78835
   143    C    4  dyz    Ryd( 5d)     0.00001       6.76493
   144    C    4  dx2y2  Ryd( 3d)     0.00097       1.56039
   145    C    4  dx2y2  Ryd( 4d)     0.00021       2.69024
   146    C    4  dx2y2  Ryd( 5d)     0.00001       6.85388
   147    C    4  dz2    Ryd( 3d)     0.00019       1.10141
   148    C    4  dz2    Ryd( 4d)     0.00012       2.31993
   149    C    4  dz2    Ryd( 5d)     0.00001       6.26635
   150    C    4  f(0)   Ryd( 4f)     0.00001       3.51445
   151    C    4  f(C1)  Ryd( 4f)     0.00002       3.47819
   152    C    4  f(S1)  Ryd( 4f)     0.00001       3.52634
   153    C    4  f(C2)  Ryd( 4f)     0.00009       3.70631
   154    C    4  f(S2)  Ryd( 4f)     0.00001       3.61572
   155    C    4  f(C3)  Ryd( 4f)     0.00001       3.61276
   156    C    4  f(S3)  Ryd( 4f)     0.00002       3.56586

   157    C    5  S      Cor( 1S)     0.99965     -10.49146
   158    C    5  S      Val( 2S)     0.40195      -0.49120
   159    C    5  S      Ryd( 3S)     0.00211       0.56787
   160    C    5  S      Ryd( 5S)     0.00003      15.29302
   161    C    5  S      Ryd( 4S)     0.00001       6.36127
   162    C    5  px     Val( 2p)     0.45338      -0.38745
   163    C    5  px     Ryd( 4p)     0.00257       0.95874
   164    C    5  px     Ryd( 3p)     0.00006       0.51949
   165    C    5  px     Ryd( 5p)     0.00006       2.32898
   166    C    5  py     Val( 2p)     0.38750      -0.39615
   167    C    5  py     Ryd( 4p)     0.00436       0.70060
   168    C    5  py     Ryd( 3p)     0.00010       0.46828
   169    C    5  py     Ryd( 5p)     0.00008       2.47306
   170    C    5  pz     Val( 2p)     0.39589      -0.41414
   171    C    5  pz     Ryd( 4p)     0.00350       0.69747
   172    C    5  pz     Ryd( 3p)     0.00012       0.49946
   173    C    5  pz     Ryd( 5p)     0.00005       2.22450
   174    C    5  dxy    Ryd( 4d)     0.00097       2.02705
   175    C    5  dxy    Ryd( 3d)     0.00016       2.02503
   176    C    5  dxy    Ryd( 5d)     0.00001       7.03645
   177    C    5  dxz    Ryd( 3d)     0.00114       1.91157
   178    C    5  dxz    Ryd( 4d)     0.00030       2.04000
   179    C    5  dxz    Ryd( 5d)     0.00001       7.13305
   180    C    5  dyz    Ryd( 4d)     0.00030       1.99923
   181    C    5  dyz    Ryd( 3d)     0.00043       1.72248
   182    C    5  dyz    Ryd( 5d)     0.00001       7.00110
   183    C    5  dx2y2  Ryd( 4d)     0.00047       2.11741
   184    C    5  dx2y2  Ryd( 3d)     0.00046       1.98905
   185    C    5  dx2y2  Ryd( 5d)     0.00001       7.14076
   186    C    5  dz2    Ryd( 4d)     0.00088       1.76313
   187    C    5  dz2    Ryd( 3d)     0.00015       1.63848
   188    C    5  dz2    Ryd( 5d)     0.00000       6.79025
   189    C    5  f(0)   Ryd( 4f)     0.00003       3.35562
   190    C    5  f(C1)  Ryd( 4f)     0.00001       3.42040
   191    C    5  f(S1)  Ryd( 4f)     0.00006       3.39592
   192    C    5  f(C2)  Ryd( 4f)     0.00004       3.62492
   193    C    5  f(S2)  Ryd( 4f)     0.00005       3.74908
   194    C    5  f(C3)  Ryd( 4f)     0.00002       3.70828
   195    C    5  f(S3)  Ryd( 4f)     0.00002       3.53349

   196    O    6  S      Cor( 1S)     0.99988     -19.21054
   197    O    6  S      Val( 2S)     0.86324      -1.24655
   198    O    6  S      Ryd( 3S)     0.00039       1.11981
   199    O    6  S      Ryd( 4S)     0.00005       1.55409
   200    O    6  S      Ryd( 5S)     0.00000      49.33191
   201    O    6  px     Val( 2p)     0.93309      -0.60772
   202    O    6  px     Ryd( 3p)     0.00134       0.45177
   203    O    6  px     Ryd( 4p)     0.00008       1.11183
   204    O    6  px     Ryd( 5p)     0.00001       4.98861
   205    O    6  py     Val( 2p)     0.79888      -0.63800
   206    O    6  py     Ryd( 3p)     0.00103       0.38982
   207    O    6  py     Ryd( 4p)     0.00004       1.24223
   208    O    6  py     Ryd( 5p)     0.00003       5.22966
   209    O    6  pz     Val( 2p)     0.80060      -0.61468
   210    O    6  pz     Ryd( 3p)     0.00141       0.42229
   211    O    6  pz     Ryd( 4p)     0.00012       1.09212
   212    O    6  pz     Ryd( 5p)     0.00002       5.04041
   213    O    6  dxy    Ryd( 3d)     0.00101       0.92994
   214    O    6  dxy    Ryd( 4d)     0.00003       3.41106
   215    O    6  dxy    Ryd( 5d)     0.00000      14.10716
   216    O    6  dxz    Ryd( 3d)     0.00267       0.87468
   217    O    6  dxz    Ryd( 4d)     0.00006       3.33973
   218    O    6  dxz    Ryd( 5d)     0.00000      14.07521
   219    O    6  dyz    Ryd( 3d)     0.00412       1.20516
   220    O    6  dyz    Ryd( 4d)     0.00017       3.54628
   221    O    6  dyz    Ryd( 5d)     0.00000      14.18075
   222    O    6  dx2y2  Ryd( 3d)     0.00051       0.98406
   223    O    6  dx2y2  Ryd( 4d)     0.00015       3.44758
   224    O    6  dx2y2  Ryd( 5d)     0.00000      14.13513
   225    O    6  dz2    Ryd( 3d)     0.00321       0.88205
   226    O    6  dz2    Ryd( 4d)     0.00003       3.38130
   227    O    6  dz2    Ryd( 5d)     0.00000      14.10100
   228    O    6  f(0)   Ryd( 4f)     0.00003       5.06257
   229    O    6  f(C1)  Ryd( 4f)     0.00001       4.88694
   230    O    6  f(S1)  Ryd( 4f)     0.00007       5.31992
   231    O    6  f(C2)  Ryd( 4f)     0.00007       5.17288
   232    O    6  f(S2)  Ryd( 4f)     0.00004       5.18765
   233    O    6  f(C3)  Ryd( 4f)     0.00005       5.02500
   234    O    6  f(S3)  Ryd( 4f)     0.00006       4.99952

   235    N    7  S      Cor( 1S)     0.99964     -14.50937
   236    N    7  S      Val( 2S)     0.64396      -0.88360
   237    N    7  S      Ryd( 4S)     0.00039       1.54544
   238    N    7  S      Ryd( 3S)     0.00002       1.30460
   239    N    7  S      Ryd( 5S)     0.00000      34.76179
   240    N    7  px     Val( 2p)     0.65866      -0.56461
   241    N    7  px     Ryd( 4p)     0.00061       1.12669
   242    N    7  px     Ryd( 3p)     0.00004       0.94430
   243    N    7  px     Ryd( 5p)     0.00003       4.63317
   244    N    7  py     Val( 2p)     0.72845      -0.57064
   245    N    7  py     Ryd( 4p)     0.00108       0.71110
   246    N    7  py     Ryd( 3p)     0.00004       0.63846
   247    N    7  py     Ryd( 5p)     0.00001       4.24852
   248    N    7  pz     Val( 2p)     0.74541      -0.56954
   249    N    7  pz     Ryd( 3p)     0.00117       0.67308
   250    N    7  pz     Ryd( 4p)     0.00004       0.68972
   251    N    7  pz     Ryd( 5p)     0.00001       4.12529
   252    N    7  dxy    Ryd( 3d)     0.00110       1.83057
   253    N    7  dxy    Ryd( 4d)     0.00003       2.78065
   254    N    7  dxy    Ryd( 5d)     0.00001       9.89648
   255    N    7  dxz    Ryd( 3d)     0.00069       1.45243
   256    N    7  dxz    Ryd( 4d)     0.00005       2.75481
   257    N    7  dxz    Ryd( 5d)     0.00001       9.92047
   258    N    7  dyz    Ryd( 3d)     0.00105       1.16874
   259    N    7  dyz    Ryd( 4d)     0.00005       2.81251
   260    N    7  dyz    Ryd( 5d)     0.00001       9.90596
   261    N    7  dx2y2  Ryd( 3d)     0.00052       1.41257
   262    N    7  dx2y2  Ryd( 4d)     0.00007       2.77743
   263    N    7  dx2y2  Ryd( 5d)     0.00001      10.05752
   264    N    7  dz2    Ryd( 3d)     0.00052       1.12266
   265    N    7  dz2    Ryd( 4d)     0.00002       2.61981
   266    N    7  dz2    Ryd( 5d)     0.00000       9.85121
   267    N    7  f(0)   Ryd( 4f)     0.00004       3.99904
   268    N    7  f(C1)  Ryd( 4f)     0.00002       4.18443
   269    N    7  f(S1)  Ryd( 4f)     0.00009       4.01593
   270    N    7  f(C2)  Ryd( 4f)     0.00007       4.28977
   271    N    7  f(S2)  Ryd( 4f)     0.00008       4.31698
   272    N    7  f(C3)  Ryd( 4f)     0.00005       4.34143
   273    N    7  f(S3)  Ryd( 4f)     0.00004       4.32935

   274    H    8  S      Val( 1S)     0.36942      -0.28971
   275    H    8  S      Ryd( 4S)     0.00034       1.62665
   276    H    8  S      Ryd( 3S)     0.00003       0.91061
   277    H    8  S      Ryd( 2S)     0.00003       0.38339
   278    H    8  px     Ryd( 2p)     0.00017       0.68624
   279    H    8  px     Ryd( 3p)     0.00006       2.53232
   280    H    8  px     Ryd( 4p)     0.00000       7.96324
   281    H    8  py     Ryd( 2p)     0.00027       0.90315
   282    H    8  py     Ryd( 3p)     0.00006       3.08415
   283    H    8  py     Ryd( 4p)     0.00000       8.26602
   284    H    8  pz     Ryd( 2p)     0.00020       0.79033
   285    H    8  pz     Ryd( 3p)     0.00010       3.00321
   286    H    8  pz     Ryd( 4p)     0.00000       8.24631
   287    H    8  dxy    Ryd( 3d)     0.00001       3.38811
   288    H    8  dxz    Ryd( 3d)     0.00001       3.48566
   289    H    8  dyz    Ryd( 3d)     0.00001       3.82347
   290    H    8  dx2y2  Ryd( 3d)     0.00001       3.55724
   291    H    8  dz2    Ryd( 3d)     0.00001       3.61115

   292    H    9  S      Val( 1S)     0.37019      -0.28127
   293    H    9  S      Ryd( 4S)     0.00021       1.63405
   294    H    9  S      Ryd( 2S)     0.00002       0.32779
   295    H    9  S      Ryd( 3S)     0.00001       0.94371
   296    H    9  px     Ryd( 2p)     0.00016       0.71238
   297    H    9  px     Ryd( 3p)     0.00004       2.68251
   298    H    9  px     Ryd( 4p)     0.00000       7.65584
   299    H    9  py     Ryd( 2p)     0.00019       0.86766
   300    H    9  py     Ryd( 3p)     0.00007       3.48087
   301    H    9  py     Ryd( 4p)     0.00000       8.37356
   302    H    9  pz     Ryd( 2p)     0.00013       0.63622
   303    H    9  pz     Ryd( 3p)     0.00006       2.85827
   304    H    9  pz     Ryd( 4p)     0.00000       7.71496
   305    H    9  dxy    Ryd( 3d)     0.00001       3.61812
   306    H    9  dxz    Ryd( 3d)     0.00000       3.31448
   307    H    9  dyz    Ryd( 3d)     0.00001       3.81234
   308    H    9  dx2y2  Ryd( 3d)     0.00001       3.71003
   309    H    9  dz2    Ryd( 3d)     0.00001       3.44351

   310    H   10  S      Val( 1S)     0.27386      -0.22149
   311    H   10  S      Ryd( 4S)     0.00022       1.76251
   312    H   10  S      Ryd( 2S)     0.00004       0.31678
   313    H   10  S      Ryd( 3S)     0.00000       1.45767
   314    H   10  px     Ryd( 2p)     0.00030       0.81525
   315    H   10  px     Ryd( 3p)     0.00009       2.60213
   316    H   10  px     Ryd( 4p)     0.00001       7.88619
   317    H   10  py     Ryd( 2p)     0.00050       0.77892
   318    H   10  py     Ryd( 3p)     0.00007       3.33920
   319    H   10  py     Ryd( 4p)     0.00001       8.38933
   320    H   10  pz     Ryd( 2p)     0.00022       0.73581
   321    H   10  pz     Ryd( 3p)     0.00015       2.65892
   322    H   10  pz     Ryd( 4p)     0.00000       7.76297
   323    H   10  dxy    Ryd( 3d)     0.00001       3.61487
   324    H   10  dxz    Ryd( 3d)     0.00001       3.31412
   325    H   10  dyz    Ryd( 3d)     0.00000       3.75857
   326    H   10  dx2y2  Ryd( 3d)     0.00001       3.60331
   327    H   10  dz2    Ryd( 3d)     0.00000       3.42164

   328    H   11  S      Val( 1S)     0.28386      -0.21074
   329    H   11  S      Ryd( 4S)     0.00022       1.74903
   330    H   11  S      Ryd( 2S)     0.00005       0.40812
   331    H   11  S      Ryd( 3S)     0.00000       1.37706
   332    H   11  px     Ryd( 2p)     0.00032       0.76077
   333    H   11  px     Ryd( 3p)     0.00005       2.81719
   334    H   11  px     Ryd( 4p)     0.00001       7.75124
   335    H   11  py     Ryd( 2p)     0.00030       0.67928
   336    H   11  py     Ryd( 3p)     0.00010       3.28634
   337    H   11  py     Ryd( 4p)     0.00001       7.98481
   338    H   11  pz     Ryd( 2p)     0.00035       0.72301
   339    H   11  pz     Ryd( 3p)     0.00012       3.20427
   340    H   11  pz     Ryd( 4p)     0.00001       7.83687
   341    H   11  dxy    Ryd( 3d)     0.00001       3.47461
   342    H   11  dxz    Ryd( 3d)     0.00000       3.45595
   343    H   11  dyz    Ryd( 3d)     0.00001       3.88969
   344    H   11  dx2y2  Ryd( 3d)     0.00001       3.48514
   345    H   11  dz2    Ryd( 3d)     0.00000       3.60845

   346    C   12  S      Cor( 1S)     0.99963     -10.33708
   347    C   12  S      Val( 2S)     0.55206      -0.54894
   348    C   12  S      Ryd( 4S)     0.00086       0.71394
   349    C   12  S      Ryd( 3S)     0.00001       0.39576
   350    C   12  S      Ryd( 5S)     0.00000      22.91956
   351    C   12  px     Val( 2p)     0.43968      -0.35854
   352    C   12  px     Ryd( 3p)     0.00150       0.72340
   353    C   12  px     Ryd( 5p)     0.00003       1.66256
   354    C   12  px     Ryd( 4p)     0.00003       1.24436
   355    C   12  py     Val( 2p)     0.61556      -0.38787
   356    C   12  py     Ryd( 3p)     0.00118       0.63608
   357    C   12  py     Ryd( 5p)     0.00002       1.73490
   358    C   12  py     Ryd( 4p)     0.00002       1.37650
   359    C   12  pz     Val( 2p)     0.58369      -0.38111
   360    C   12  pz     Ryd( 3p)     0.00089       0.63004
   361    C   12  pz     Ryd( 5p)     0.00002       1.73740
   362    C   12  pz     Ryd( 4p)     0.00001       1.36247
   363    C   12  dxy    Ryd( 3d)     0.00043       1.33825
   364    C   12  dxy    Ryd( 4d)     0.00006       2.15855
   365    C   12  dxy    Ryd( 5d)     0.00001       6.11756
   366    C   12  dxz    Ryd( 3d)     0.00085       1.47297
   367    C   12  dxz    Ryd( 4d)     0.00007       2.26911
   368    C   12  dxz    Ryd( 5d)     0.00000       6.40643
   369    C   12  dyz    Ryd( 3d)     0.00100       1.46564
   370    C   12  dyz    Ryd( 4d)     0.00003       2.42914
   371    C   12  dyz    Ryd( 5d)     0.00000       6.41945
   372    C   12  dx2y2  Ryd( 3d)     0.00080       1.46275
   373    C   12  dx2y2  Ryd( 4d)     0.00003       2.23214
   374    C   12  dx2y2  Ryd( 5d)     0.00001       6.23544
   375    C   12  dz2    Ryd( 3d)     0.00035       1.23064
   376    C   12  dz2    Ryd( 4d)     0.00001       2.09371
   377    C   12  dz2    Ryd( 5d)     0.00001       5.85884
   378    C   12  f(0)   Ryd( 4f)     0.00001       3.67217
   379    C   12  f(C1)  Ryd( 4f)     0.00003       3.63706
   380    C   12  f(S1)  Ryd( 4f)     0.00001       3.65360
   381    C   12  f(C2)  Ryd( 4f)     0.00005       3.69291
   382    C   12  f(S2)  Ryd( 4f)     0.00003       3.68575
   383    C   12  f(C3)  Ryd( 4f)     0.00002       3.66575
   384    C   12  f(S3)  Ryd( 4f)     0.00001       3.69352

   385    H   13  S      Val( 1S)     0.37354      -0.21480
   386    H   13  S      Ryd( 4S)     0.00012       1.43645
   387    H   13  S      Ryd( 2S)     0.00004       0.52914
   388    H   13  S      Ryd( 3S)     0.00001       0.76726
   389    H   13  px     Ryd( 2p)     0.00006       0.70588
   390    H   13  px     Ryd( 3p)     0.00003       3.48738
   391    H   13  px     Ryd( 4p)     0.00000       7.04603
   392    H   13  py     Ryd( 2p)     0.00028       0.91468
   393    H   13  py     Ryd( 3p)     0.00005       3.86513
   394    H   13  py     Ryd( 4p)     0.00000       7.80612
   395    H   13  pz     Ryd( 2p)     0.00005       0.70043
   396    H   13  pz     Ryd( 3p)     0.00004       3.51351
   397    H   13  pz     Ryd( 4p)     0.00000       7.06538
   398    H   13  dxy    Ryd( 3d)     0.00001       3.74086
   399    H   13  dxz    Ryd( 3d)     0.00000       3.40815
   400    H   13  dyz    Ryd( 3d)     0.00001       3.83248
   401    H   13  dx2y2  Ryd( 3d)     0.00000       3.78105
   402    H   13  dz2    Ryd( 3d)     0.00000       3.50387

   403    H   14  S      Val( 1S)     0.38124      -0.22747
   404    H   14  S      Ryd( 4S)     0.00024       1.52309
   405    H   14  S      Ryd( 2S)     0.00003       0.54810
   406    H   14  S      Ryd( 3S)     0.00001       0.64212
   407    H   14  px     Ryd( 2p)     0.00010       0.86587
   408    H   14  px     Ryd( 3p)     0.00005       2.72873
   409    H   14  px     Ryd( 4p)     0.00001       7.56128
   410    H   14  py     Ryd( 2p)     0.00022       1.03183
   411    H   14  py     Ryd( 3p)     0.00005       3.27488
   412    H   14  py     Ryd( 4p)     0.00000       8.07308
   413    H   14  pz     Ryd( 2p)     0.00010       0.96969
   414    H   14  pz     Ryd( 3p)     0.00005       3.24235
   415    H   14  pz     Ryd( 4p)     0.00000       8.04012
   416    H   14  dxy    Ryd( 3d)     0.00000       3.52633
   417    H   14  dxz    Ryd( 3d)     0.00001       3.55981
   418    H   14  dyz    Ryd( 3d)     0.00001       3.82425
   419    H   14  dx2y2  Ryd( 3d)     0.00000       3.56343
   420    H   14  dz2    Ryd( 3d)     0.00000       3.72921

   421    H   15  S      Val( 1S)     0.38161      -0.22928
   422    H   15  S      Ryd( 4S)     0.00013       1.46605
   423    H   15  S      Ryd( 2S)     0.00004       0.43096
   424    H   15  S      Ryd( 3S)     0.00001       0.80142
   425    H   15  px     Ryd( 2p)     0.00005       0.76290
   426    H   15  px     Ryd( 3p)     0.00004       3.84465
   427    H   15  px     Ryd( 4p)     0.00000       7.36225
   428    H   15  py     Ryd( 2p)     0.00008       0.61555
   429    H   15  py     Ryd( 3p)     0.00004       3.65534
   430    H   15  py     Ryd( 4p)     0.00000       6.75378
   431    H   15  pz     Ryd( 2p)     0.00028       0.79304
   432    H   15  pz     Ryd( 3p)     0.00005       3.92660
   433    H   15  pz     Ryd( 4p)     0.00000       7.40978
   434    H   15  dxy    Ryd( 3d)     0.00000       3.49442
   435    H   15  dxz    Ryd( 3d)     0.00001       3.80743
   436    H   15  dyz    Ryd( 3d)     0.00001       3.67432
   437    H   15  dx2y2  Ryd( 3d)     0.00000       3.53012
   438    H   15  dz2    Ryd( 3d)     0.00000       3.76364

   439    C   16  S      Cor( 1S)     0.99960     -10.33096
   440    C   16  S      Val( 2S)     0.57056      -0.58608
   441    C   16  S      Ryd( 4S)     0.00022       0.85088
   442    C   16  S      Ryd( 3S)     0.00000       0.49212
   443    C   16  S      Ryd( 5S)     0.00000      23.06437
   444    C   16  px     Val( 2p)     0.54955      -0.40622
   445    C   16  px     Ryd( 4p)     0.00069       0.74065
   446    C   16  px     Ryd( 3p)     0.00002       0.50986
   447    C   16  px     Ryd( 5p)     0.00001       2.30732
   448    C   16  py     Val( 2p)     0.63113      -0.40682
   449    C   16  py     Ryd( 4p)     0.00097       0.70335
   450    C   16  py     Ryd( 3p)     0.00002       0.58680
   451    C   16  py     Ryd( 5p)     0.00000       2.49050
   452    C   16  pz     Val( 2p)     0.59998      -0.40827
   453    C   16  pz     Ryd( 4p)     0.00046       0.66642
   454    C   16  pz     Ryd( 3p)     0.00003       0.52324
   455    C   16  pz     Ryd( 5p)     0.00001       2.47648
   456    C   16  dxy    Ryd( 3d)     0.00023       1.04356
   457    C   16  dxy    Ryd( 4d)     0.00003       1.59229
   458    C   16  dxy    Ryd( 5d)     0.00002       6.53563
   459    C   16  dxz    Ryd( 3d)     0.00128       1.33989
   460    C   16  dxz    Ryd( 4d)     0.00005       1.90561
   461    C   16  dxz    Ryd( 5d)     0.00001       6.94091
   462    C   16  dyz    Ryd( 3d)     0.00107       1.19163
   463    C   16  dyz    Ryd( 4d)     0.00007       2.08064
   464    C   16  dyz    Ryd( 5d)     0.00001       6.90640
   465    C   16  dx2y2  Ryd( 3d)     0.00130       1.35525
   466    C   16  dx2y2  Ryd( 4d)     0.00006       1.93540
   467    C   16  dx2y2  Ryd( 5d)     0.00000       6.93178
   468    C   16  dz2    Ryd( 3d)     0.00039       0.92844
   469    C   16  dz2    Ryd( 4d)     0.00002       1.57111
   470    C   16  dz2    Ryd( 5d)     0.00001       6.57652
   471    C   16  f(0)   Ryd( 4f)     0.00000       3.61557
   472    C   16  f(C1)  Ryd( 4f)     0.00001       3.57529
   473    C   16  f(S1)  Ryd( 4f)     0.00000       3.61321
   474    C   16  f(C2)  Ryd( 4f)     0.00009       3.70463
   475    C   16  f(S2)  Ryd( 4f)     0.00000       3.63251
   476    C   16  f(C3)  Ryd( 4f)     0.00001       3.65721
   477    C   16  f(S3)  Ryd( 4f)     0.00001       3.64933

   478    H   17  S      Val( 1S)     0.35187      -0.22059
   479    H   17  S      Ryd( 4S)     0.00015       1.49530
   480    H   17  S      Ryd( 2S)     0.00004       0.48194
   481    H   17  S      Ryd( 3S)     0.00001       0.77004
   482    H   17  px     Ryd( 2p)     0.00011       1.09788
   483    H   17  px     Ryd( 3p)     0.00005       3.28786
   484    H   17  px     Ryd( 4p)     0.00000       8.13647
   485    H   17  py     Ryd( 2p)     0.00004       0.79519
   486    H   17  py     Ryd( 3p)     0.00004       2.74088
   487    H   17  py     Ryd( 4p)     0.00000       7.17979
   488    H   17  pz     Ryd( 2p)     0.00019       1.06721
   489    H   17  pz     Ryd( 3p)     0.00005       3.13857
   490    H   17  pz     Ryd( 4p)     0.00000       7.69056
   491    H   17  dxy    Ryd( 3d)     0.00000       3.55285
   492    H   17  dxz    Ryd( 3d)     0.00001       3.87853
   493    H   17  dyz    Ryd( 3d)     0.00000       3.50194
   494    H   17  dx2y2  Ryd( 3d)     0.00001       3.59513
   495    H   17  dz2    Ryd( 3d)     0.00000       3.62327

   496    H   18  S      Val( 1S)     0.35664      -0.22248
   497    H   18  S      Ryd( 4S)     0.00016       1.52865
   498    H   18  S      Ryd( 2S)     0.00003       0.47571
   499    H   18  S      Ryd( 3S)     0.00001       0.73076
   500    H   18  px     Ryd( 2p)     0.00010       0.77932
   501    H   18  px     Ryd( 3p)     0.00003       2.71006
   502    H   18  px     Ryd( 4p)     0.00000       7.36865
   503    H   18  py     Ryd( 2p)     0.00019       1.04590
   504    H   18  py     Ryd( 3p)     0.00006       3.28481
   505    H   18  py     Ryd( 4p)     0.00000       7.98740
   506    H   18  pz     Ryd( 2p)     0.00009       0.93678
   507    H   18  pz     Ryd( 3p)     0.00005       3.13247
   508    H   18  pz     Ryd( 4p)     0.00000       7.86113
   509    H   18  dxy    Ryd( 3d)     0.00000       3.51536
   510    H   18  dxz    Ryd( 3d)     0.00001       3.51843
   511    H   18  dyz    Ryd( 3d)     0.00001       3.83775
   512    H   18  dx2y2  Ryd( 3d)     0.00000       3.60125
   513    H   18  dz2    Ryd( 3d)     0.00000       3.68428

   514    H   19  S      Val( 1S)     0.37299      -0.24222
   515    H   19  S      Ryd( 4S)     0.00014       1.52325
   516    H   19  S      Ryd( 2S)     0.00003       0.42951
   517    H   19  S      Ryd( 3S)     0.00001       0.75670
   518    H   19  px     Ryd( 2p)     0.00012       0.61167
   519    H   19  px     Ryd( 3p)     0.00005       2.79346
   520    H   19  px     Ryd( 4p)     0.00000       7.47729
   521    H   19  py     Ryd( 2p)     0.00022       0.95776
   522    H   19  py     Ryd( 3p)     0.00006       3.62164
   523    H   19  py     Ryd( 4p)     0.00001       8.31533
   524    H   19  pz     Ryd( 2p)     0.00005       0.65589
   525    H   19  pz     Ryd( 3p)     0.00006       3.07884
   526    H   19  pz     Ryd( 4p)     0.00000       7.71126
   527    H   19  dxy    Ryd( 3d)     0.00000       3.66215
   528    H   19  dxz    Ryd( 3d)     0.00000       3.35231
   529    H   19  dyz    Ryd( 3d)     0.00001       3.85815
   530    H   19  dx2y2  Ryd( 3d)     0.00000       3.70086
   531    H   19  dz2    Ryd( 3d)     0.00000       3.52859

   532   Cu   20  S      Cor( 1S)     1.00000    -322.67165
   533   Cu   20  S      Cor( 2S)     1.00000     -38.46999
   534   Cu   20  S      Cor( 3S)     0.99994      -5.88493
   535   Cu   20  S      Val( 4S)     0.02551      -0.38812
   536   Cu   20  S      Ryd( 5S)     0.00028       0.14943
   537   Cu   20  S      Ryd( 6S)     0.00006       0.61576
   538   Cu   20  S      Ryd( 7S)     0.00001       5.71554
   539   Cu   20  S      Ryd( 8S)     0.00000      62.78886
   540   Cu   20  S      Ryd(10S)     0.00000     575.24848
   541   Cu   20  S      Ryd( 9S)     0.00000     553.27275
   542   Cu   20  px     Cor( 2p)     1.00000     -34.25649
   543   Cu   20  px     Cor( 3p)     1.00000      -3.19365
   544   Cu   20  px     Val( 4p)     0.00210      -0.13685
   545   Cu   20  px     Ryd( 5p)     0.00043       0.16729
   546   Cu   20  px     Ryd( 6p)     0.00002       2.02105
   547   Cu   20  px     Ryd( 7p)     0.00000      13.40778
   548   Cu   20  px     Ryd( 8p)     0.00000      38.47871
   549   Cu   20  py     Cor( 2p)     1.00000     -34.25618
   550   Cu   20  py     Cor( 3p)     0.99994      -3.19341
   551   Cu   20  py     Val( 4p)     0.00278       0.25727
   552   Cu   20  py     Ryd( 5p)     0.00055       1.16477
   553   Cu   20  py     Ryd( 6p)     0.00004       2.38137
   554   Cu   20  py     Ryd( 7p)     0.00000      13.46644
   555   Cu   20  py     Ryd( 8p)     0.00000      38.47787
   556   Cu   20  pz     Cor( 2p)     1.00000     -34.25591
   557   Cu   20  pz     Cor( 3p)     0.99998      -3.19244
   558   Cu   20  pz     Val( 4p)     0.00059      -0.07876
   559   Cu   20  pz     Ryd( 5p)     0.00030       0.28497
   560   Cu   20  pz     Ryd( 6p)     0.00002       1.96739
   561   Cu   20  pz     Ryd( 7p)     0.00000      13.39542
   562   Cu   20  pz     Ryd( 8p)     0.00000      38.47949
   563   Cu   20  dxy    Val( 3d)     0.99984      -0.62133
   564   Cu   20  dxy    Ryd( 4d)     0.00007       0.41714
   565   Cu   20  dxy    Ryd( 5d)     0.00001       2.36763
   566   Cu   20  dxy    Ryd( 6d)     0.00000       6.30444
   567   Cu   20  dxz    Val( 3d)     0.99987      -0.62138
   568   Cu   20  dxz    Ryd( 4d)     0.00004       0.27750
   569   Cu   20  dxz    Ryd( 5d)     0.00000       2.22021
   570   Cu   20  dxz    Ryd( 6d)     0.00000       6.30773
   571   Cu   20  dyz    Val( 3d)     0.99564      -0.61999
   572   Cu   20  dyz    Ryd( 4d)     0.00009       0.54321
   573   Cu   20  dyz    Ryd( 5d)     0.00000       2.37723
   574   Cu   20  dyz    Ryd( 6d)     0.00000       6.30536
   575   Cu   20  dx2y2  Val( 3d)     0.99617      -0.62194
   576   Cu   20  dx2y2  Ryd( 4d)     0.00012       0.65689
   577   Cu   20  dx2y2  Ryd( 5d)     0.00000       2.44725
   578   Cu   20  dx2y2  Ryd( 6d)     0.00000       6.30088
   579   Cu   20  dz2    Val( 3d)     0.99921      -0.62097
   580   Cu   20  dz2    Ryd( 4d)     0.00005       0.33765
   581   Cu   20  dz2    Ryd( 5d)     0.00000       2.29247
   582   Cu   20  dz2    Ryd( 6d)     0.00000       6.30637
   583   Cu   20  f(0)   Ryd( 4f)     0.00001       1.35596
   584   Cu   20  f(0)   Ryd( 5f)     0.00000       4.32848
   585   Cu   20  f(0)   Ryd( 6f)     0.00000      13.38577
   586   Cu   20  f(C1)  Ryd( 4f)     0.00000       1.26083
   587   Cu   20  f(C1)  Ryd( 5f)     0.00000       4.31527
   588   Cu   20  f(C1)  Ryd( 6f)     0.00000      13.38473
   589   Cu   20  f(S1)  Ryd( 4f)     0.00002       1.46247
   590   Cu   20  f(S1)  Ryd( 5f)     0.00000       4.34272
   591   Cu   20  f(S1)  Ryd( 6f)     0.00000      13.38879
   592   Cu   20  f(C2)  Ryd( 4f)     0.00001       1.49026
   593   Cu   20  f(C2)  Ryd( 5f)     0.00000       4.34518
   594   Cu   20  f(C2)  Ryd( 6f)     0.00000      13.38579
   595   Cu   20  f(S2)  Ryd( 4f)     0.00001       1.37833
   596   Cu   20  f(S2)  Ryd( 5f)     0.00000       4.33193
   597   Cu   20  f(S2)  Ryd( 6f)     0.00000      13.38781
   598   Cu   20  f(C3)  Ryd( 4f)     0.00001       1.46246
   599   Cu   20  f(C3)  Ryd( 5f)     0.00000       4.34459
   600   Cu   20  f(C3)  Ryd( 6f)     0.00000      13.38853
   601   Cu   20  f(S3)  Ryd( 4f)     0.00002       1.48991
   602   Cu   20  f(S3)  Ryd( 5f)     0.00001       4.35031
   603   Cu   20  f(S3)  Ryd( 6f)     0.00000      13.38735
   604   Cu   20  g(0)   Ryd( 5g)     0.00000       5.78164
   605   Cu   20  g(C1)  Ryd( 5g)     0.00000       5.77715
   606   Cu   20  g(S1)  Ryd( 5g)     0.00000       5.78827
   607   Cu   20  g(C2)  Ryd( 5g)     0.00000       5.78483
   608   Cu   20  g(S2)  Ryd( 5g)     0.00000       5.77680
   609   Cu   20  g(C3)  Ryd( 5g)     0.00000       5.78286
   610   Cu   20  g(S3)  Ryd( 5g)     0.00000       5.78863
   611   Cu   20  g(C4)  Ryd( 5g)     0.00000       5.78483
   612   Cu   20  g(S4)  Ryd( 5g)     0.00000       5.78211

 WARNING:  Population inversion found on atom  C    1
           Population inversion found on atom  O    2
           Population inversion found on atom  N    3
           Population inversion found on atom  C    4
           Population inversion found on atom  C    5
           Population inversion found on atom  N    7
           Population inversion found on atom  H    8
           Population inversion found on atom  H    9
           Population inversion found on atom  H   10
           Population inversion found on atom  H   11
           Population inversion found on atom  C   12
           Population inversion found on atom  H   13
           Population inversion found on atom  H   14
           Population inversion found on atom  H   15
           Population inversion found on atom  C   16
           Population inversion found on atom  H   17
           Population inversion found on atom  H   18
           Population inversion found on atom  H   19


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.38051      0.99969     1.60311    0.01669     2.61949
      O    2   -0.44378      0.99989     3.42945    0.01444     4.44378
      N    3   -0.32957      0.99965     2.82197    0.00794     3.82957
      C    4   -0.14771      0.99956     2.13648    0.01167     3.14771
      C    5    0.34307      0.99965     1.63871    0.01857     2.65693
      O    6   -0.41248      0.99988     3.39581    0.01678     4.41248
      N    7   -0.28410      0.99964     2.77648    0.00797     3.78410
      H    8    0.12926      0.00000     0.36942    0.00132     0.37074
      H    9    0.12886      0.00000     0.37019    0.00095     0.37114
      H   10    0.22449      0.00000     0.27386    0.00165     0.27551
      H   11    0.21458      0.00000     0.28386    0.00155     0.28542
      C   12   -0.19902      0.99963     2.19100    0.00839     3.19902
      H   13    0.12576      0.00000     0.37354    0.00071     0.37424
      H   14    0.11787      0.00000     0.38124    0.00089     0.38213
      H   15    0.11765      0.00000     0.38161    0.00074     0.38235
      C   16   -0.35791      0.99960     2.35122    0.00709     3.35791
      H   17    0.14743      0.00000     0.35187    0.00071     0.35257
      H   18    0.14260      0.00000     0.35664    0.00077     0.35740
      H   19    0.12624      0.00000     0.37299    0.00077     0.37376
     Cu   20    0.47624      8.99986     5.02171    0.00219    14.02376
 =======================================================================
   * Total *    0.50000     17.99705    30.88117    0.12178    49.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      17.99705 ( 99.9836% of  18)
   Valence                   30.88117 ( 99.6167% of  31)
   Natural Minimal Basis     48.87822 ( 99.7515% of  49)
   Natural Rydberg Basis      0.12178 (  0.2485% of  49)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 0.41)2p( 1.19)3p( 0.01)
      O    2      [core]2S( 0.87)2p( 2.56)3d( 0.01)
      N    3      [core]2S( 0.65)2p( 2.18)
      C    4      [core]2S( 0.52)2p( 1.61)3p( 0.01)
      C    5      [core]2S( 0.40)2p( 1.24)4p( 0.01)
      O    6      [core]2S( 0.86)2p( 2.53)3d( 0.01)
      N    7      [core]2S( 0.64)2p( 2.13)
      H    8            1S( 0.37)
      H    9            1S( 0.37)
      H   10            1S( 0.27)
      H   11            1S( 0.28)
      C   12      [core]2S( 0.55)2p( 1.64)
      H   13            1S( 0.37)
      H   14            1S( 0.38)
      H   15            1S( 0.38)
      C   16      [core]2S( 0.57)2p( 1.78)
      H   17            1S( 0.35)
      H   18            1S( 0.36)
      H   19            1S( 0.37)
     Cu   20      [core]4S( 0.03)3d( 4.99)4p( 0.01)


 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    0.90    48.32819   0.67181     18  20   0  11     2      2    0.04
   2(2)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
   3(3)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
   4(4)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
   5(5)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
   6(6)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
   7(7)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
   8(8)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
   9(9)    0.90    48.16312   0.83688     18  21   0  10     2      2    0.03
  10(1)    0.80    48.20045   0.79955     18  19   0  12     0      2    0.04
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     17.99704 ( 99.984% of  18)
   Valence Lewis            30.20341 ( 97.430% of  31)
  ==================       ============================
   Total Lewis              48.20045 ( 98.368% of  49)
  -----------------------------------------------------
   Valence non-Lewis         0.73730 (  1.505% of  49)
   Rydberg non-Lewis         0.06225 (  0.127% of  49)
  ==================       ============================
   Total non-Lewis           0.79955 (  1.632% of  49)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (0.99752) BD ( 1) C   1 - O   2  
                ( 34.35%)   0.5861* C   1 s( 30.91%)p 2.23( 68.95%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5551 -0.0318 -0.0021 -0.0025
                                           -0.1961  0.0004 -0.0002 -0.0012  0.7076
                                           -0.0432  0.0080 -0.0015 -0.3846  0.0203
                                           -0.0057  0.0016  0.0155  0.0008 -0.0017
                                           -0.0049  0.0056 -0.0007  0.0193 -0.0128
                                           -0.0026  0.0156 -0.0085 -0.0037  0.0009
                                           -0.0070 -0.0004  0.0070 -0.0005 -0.0010
                                            0.0066  0.0021  0.0007 -0.0051
                ( 65.65%)   0.8103* O   2 s( 35.44%)p 1.81( 64.11%)d 0.01(  0.43%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5953  0.0070 -0.0037 -0.0001
                                            0.1484 -0.0039 -0.0019  0.0007 -0.6936
                                            0.0096 -0.0023  0.0016  0.3711 -0.0042
                                            0.0030 -0.0013 -0.0141 -0.0045  0.0003
                                            0.0091  0.0039 -0.0005 -0.0467 -0.0095
                                            0.0004 -0.0384 -0.0044  0.0005 -0.0153
                                           -0.0048  0.0000 -0.0066 -0.0005  0.0000
                                           -0.0076 -0.0035 -0.0036  0.0035
     2. (0.99609) BD ( 1) C   1 - N   3  
                ( 37.17%)   0.6097* C   1 s( 31.03%)p 2.22( 68.86%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5568 -0.0150 -0.0036  0.0032
                                           -0.5460  0.0086  0.0050  0.0088 -0.6209
                                            0.0255  0.0048  0.0075 -0.0633 -0.0043
                                            0.0013  0.0014 -0.0270 -0.0012  0.0024
                                           -0.0005  0.0017 -0.0009 -0.0010  0.0028
                                            0.0008  0.0062  0.0035 -0.0007  0.0147
                                            0.0002 -0.0011 -0.0006  0.0030  0.0042
                                           -0.0016  0.0005  0.0052 -0.0013
                ( 62.83%)   0.7927* N   3 s( 36.56%)p 1.73( 63.26%)d 0.00(  0.17%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.6047  0.0026  0.0000  0.0003
                                            0.4897 -0.0078 -0.0033 -0.0012  0.6264
                                            0.0001 -0.0043  0.0006  0.0158 -0.0091
                                           -0.0011 -0.0012  0.0304  0.0027 -0.0002
                                            0.0032  0.0014 -0.0016 -0.0011  0.0015
                                            0.0009 -0.0160  0.0010 -0.0003 -0.0219
                                           -0.0009  0.0008 -0.0016 -0.0034 -0.0058
                                            0.0027  0.0004 -0.0070  0.0019
     3. (0.99173) BD ( 1) C   1 - C  16  
                ( 52.25%)   0.7229* C   1 s( 38.12%)p 1.62( 61.85%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.6168  0.0283  0.0030 -0.0005
                                            0.6720  0.0193  0.0017 -0.0029 -0.0799
                                           -0.0113 -0.0039 -0.0009  0.3998  0.0128
                                            0.0040 -0.0018  0.0044 -0.0019 -0.0008
                                            0.0011  0.0113  0.0028 -0.0041 -0.0035
                                           -0.0007 -0.0063  0.0059  0.0017 -0.0040
                                           -0.0027 -0.0002 -0.0009  0.0005  0.0002
                                            0.0001 -0.0009  0.0005 -0.0004
                ( 47.75%)   0.6910* C  16 s( 25.87%)p 2.86( 73.88%)d 0.01(  0.25%)
                                                  f 0.00(  0.00%)
                                            0.0003  0.5084  0.0153  0.0009  0.0007
                                           -0.7353  0.0167 -0.0017  0.0000  0.0934
                                           -0.0046  0.0007 -0.0002 -0.4347  0.0112
                                           -0.0016  0.0003 -0.0083 -0.0003 -0.0003
                                            0.0374  0.0026 -0.0003 -0.0040 -0.0018
                                            0.0003  0.0319 -0.0005  0.0005 -0.0046
                                           -0.0017  0.0005  0.0002 -0.0002  0.0003
                                           -0.0047  0.0009 -0.0013  0.0018
     4. (0.99356) BD ( 1) N   3 - C   4  
                ( 62.25%)   0.7890* N   3 s( 33.94%)p 1.94( 65.94%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5826 -0.0056  0.0012 -0.0001
                                            0.6957  0.0018 -0.0068 -0.0007  0.0077
                                           -0.0196 -0.0006 -0.0003  0.4183  0.0017
                                           -0.0009  0.0003  0.0053 -0.0015  0.0009
                                           -0.0248 -0.0017  0.0010  0.0073 -0.0023
                                           -0.0006 -0.0165 -0.0028  0.0002  0.0093
                                           -0.0014 -0.0007 -0.0061  0.0004 -0.0010
                                            0.0076 -0.0001  0.0032  0.0011
                ( 37.75%)   0.6144* C   4 s( 23.40%)p 3.27( 76.49%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.4821 -0.0406 -0.0002  0.0003
                                           -0.7372  0.0413  0.0056  0.0059  0.0048
                                           -0.0249  0.0009  0.0013 -0.4678  0.0143
                                           -0.0012  0.0039 -0.0075  0.0046 -0.0005
                                           -0.0156 -0.0193  0.0014 -0.0039  0.0016
                                            0.0009 -0.0135 -0.0101 -0.0011 -0.0010
                                            0.0002  0.0015 -0.0001  0.0008 -0.0014
                                           -0.0051  0.0020  0.0019 -0.0008
     5. (0.99242) BD ( 1) N   3 - H  10  
                ( 72.81%)   0.8533* N   3 s( 29.32%)p 2.41( 70.58%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5415 -0.0057  0.0010 -0.0004
                                            0.2113  0.0030 -0.0008 -0.0001 -0.6984
                                            0.0027 -0.0006  0.0013  0.4162  0.0002
                                           -0.0005 -0.0010 -0.0087 -0.0027 -0.0009
                                            0.0111 -0.0007 -0.0006 -0.0222 -0.0036
                                            0.0001 -0.0123 -0.0055  0.0002 -0.0030
                                           -0.0001  0.0008 -0.0058  0.0018  0.0009
                                           -0.0043 -0.0038 -0.0005  0.0037
                ( 27.19%)   0.5215* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                            0.9991  0.0032 -0.0002 -0.0002  0.0070
                                           -0.0045 -0.0003 -0.0355  0.0025  0.0048
                                            0.0205 -0.0041 -0.0019  0.0018 -0.0001
                                            0.0028  0.0025  0.0004
     6. (0.98898) BD ( 1) C   4 - C   5  
                ( 50.78%)   0.7126* C   4 s( 27.08%)p 2.69( 72.75%)d 0.01(  0.17%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.5203  0.0069  0.0003  0.0006
                                           -0.6643  0.0063 -0.0001 -0.0010  0.1514
                                            0.0008  0.0014 -0.0003  0.5131  0.0031
                                            0.0027  0.0021 -0.0116  0.0003 -0.0005
                                           -0.0328 -0.0034  0.0013  0.0054  0.0019
                                           -0.0007  0.0204 -0.0016  0.0001  0.0009
                                            0.0018 -0.0010  0.0001 -0.0010 -0.0001
                                            0.0044 -0.0003  0.0024  0.0009
                ( 49.22%)   0.7015* C   5 s( 34.99%)p 1.86( 64.97%)d 0.00(  0.05%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.5906  0.0321  0.0025  0.0008
                                            0.6708  0.0230 -0.0057 -0.0011 -0.1733
                                           -0.0077 -0.0006 -0.0016 -0.4108 -0.0125
                                            0.0055  0.0001  0.0065 -0.0059 -0.0002
                                            0.0059 -0.0133 -0.0008  0.0043  0.0036
                                            0.0003 -0.0031  0.0105  0.0003 -0.0029
                                           -0.0058  0.0010  0.0016 -0.0001  0.0001
                                           -0.0012  0.0015  0.0007 -0.0017
     7. (0.98191) BD ( 1) C   4 - H   8  
                ( 62.75%)   0.7921* C   4 s( 23.98%)p 3.17( 75.92%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4894 -0.0174  0.0000 -0.0004
                                            0.0644  0.0025 -0.0005 -0.0007  0.6298
                                            0.0256 -0.0001  0.0024 -0.5980  0.0106
                                           -0.0048 -0.0006 -0.0009  0.0033 -0.0006
                                            0.0000 -0.0009 -0.0005 -0.0244 -0.0053
                                            0.0000 -0.0159 -0.0053  0.0013 -0.0056
                                            0.0046  0.0014  0.0003  0.0005  0.0004
                                            0.0067 -0.0022 -0.0003  0.0001
                ( 37.25%)   0.6104* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0023  0.0002 -0.0001 -0.0039
                                            0.0011 -0.0017  0.0214 -0.0045 -0.0030
                                           -0.0043  0.0129  0.0005 -0.0002  0.0005
                                            0.0019  0.0001  0.0006
     8. (0.98852) BD ( 1) C   4 - H   9  
                ( 62.90%)   0.7931* C   4 s( 25.64%)p 2.90( 74.27%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5062  0.0101  0.0003  0.0001
                                            0.0838  0.0122 -0.0016 -0.0028  0.7603
                                            0.0206  0.0005  0.0006  0.3961 -0.0063
                                            0.0005 -0.0022 -0.0095  0.0006  0.0005
                                           -0.0054  0.0006  0.0005 -0.0177 -0.0024
                                           -0.0019  0.0182  0.0056  0.0009  0.0077
                                            0.0012 -0.0016 -0.0006  0.0003 -0.0025
                                           -0.0070  0.0016 -0.0010 -0.0033
                ( 37.10%)   0.6091* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0011  0.0002 -0.0001  0.0056
                                            0.0015 -0.0013  0.0179 -0.0085 -0.0020
                                            0.0023 -0.0097  0.0006  0.0009 -0.0010
                                            0.0012 -0.0013 -0.0018
     9. (0.99678) BD ( 1) C   5 - O   6  
                ( 35.17%)   0.5930* C   5 s( 31.72%)p 2.15( 68.15%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5622 -0.0333 -0.0011 -0.0024
                                           -0.0115  0.0003 -0.0003  0.0003  0.6412
                                           -0.0310 -0.0035  0.0033  0.5176 -0.0363
                                           -0.0084  0.0011  0.0020  0.0004  0.0002
                                           -0.0009 -0.0030  0.0012 -0.0185  0.0216
                                            0.0022  0.0136 -0.0096 -0.0028 -0.0039
                                            0.0040 -0.0002 -0.0035  0.0005  0.0059
                                           -0.0076  0.0019 -0.0024 -0.0045
                ( 64.83%)   0.8052* O   6 s( 36.43%)p 1.73( 63.09%)d 0.01(  0.46%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6036 -0.0017 -0.0054 -0.0002
                                           -0.0208  0.0005 -0.0007  0.0000 -0.5763
                                            0.0150  0.0009 -0.0002 -0.5457  0.0174
                                           -0.0057  0.0027  0.0029  0.0009  0.0000
                                            0.0009 -0.0003  0.0000  0.0580  0.0119
                                            0.0000 -0.0246 -0.0101  0.0002  0.0192
                                           -0.0002  0.0004  0.0025 -0.0002 -0.0064
                                            0.0094 -0.0005  0.0003  0.0052
    10. (0.99578) BD ( 1) C   5 - N   7  
                ( 38.24%)   0.6184* C   5 s( 33.30%)p 2.00( 66.62%)d 0.00(  0.08%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5769 -0.0138 -0.0030  0.0012
                                           -0.6758  0.0247  0.0026  0.0096 -0.4484
                                            0.0200  0.0020  0.0041 -0.0856  0.0012
                                            0.0005 -0.0017 -0.0231  0.0019  0.0022
                                           -0.0066 -0.0013  0.0019 -0.0042 -0.0012
                                           -0.0009 -0.0046  0.0042  0.0003  0.0123
                                           -0.0017 -0.0011  0.0017  0.0027  0.0013
                                            0.0005 -0.0027  0.0029 -0.0031
                ( 61.76%)   0.7859* N   7 s( 37.28%)p 1.68( 62.52%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6106  0.0019 -0.0006  0.0002
                                            0.6419 -0.0057 -0.0053 -0.0014  0.4412
                                            0.0002 -0.0027  0.0012  0.1354  0.0001
                                            0.0001  0.0014  0.0354  0.0024 -0.0007
                                            0.0080 -0.0009  0.0013  0.0090  0.0023
                                           -0.0023  0.0085  0.0035 -0.0010 -0.0198
                                           -0.0022  0.0009 -0.0019 -0.0046 -0.0036
                                           -0.0011  0.0060 -0.0010  0.0068
    11. (0.98517) BD ( 2) C   5 - N   7  
                ( 24.60%)   0.4960* C   5 s(  0.01%)p 1.00( 99.76%)d 0.00(  0.21%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.0003  0.0091  0.0008 -0.0010
                                           -0.3011 -0.0096 -0.0043 -0.0024  0.5948
                                            0.0153  0.0171  0.0036 -0.7430 -0.0150
                                           -0.0130 -0.0022  0.0165 -0.0040  0.0025
                                           -0.0208  0.0172 -0.0031 -0.0083  0.0127
                                           -0.0020 -0.0143  0.0200 -0.0031  0.0018
                                            0.0146 -0.0004 -0.0005  0.0016 -0.0087
                                           -0.0051 -0.0065 -0.0043 -0.0015
                ( 75.40%)   0.8683* N   7 s(  0.11%)p99.99( 99.78%)d 0.93(  0.10%)
                                                  f 0.18(  0.02%)
                                            0.0000 -0.0326 -0.0019 -0.0012 -0.0003
                                           -0.2436 -0.0016 -0.0023  0.0002  0.6263
                                           -0.0013  0.0056  0.0006 -0.7390 -0.0001
                                           -0.0059 -0.0005  0.0110 -0.0011  0.0004
                                           -0.0200  0.0032 -0.0009 -0.0135  0.0021
                                            0.0000 -0.0160  0.0014 -0.0001  0.0024
                                           -0.0016  0.0000  0.0005  0.0004 -0.0084
                                           -0.0065 -0.0070 -0.0053 -0.0004
    12. (0.99126) BD ( 1) N   7 - H  11  
                ( 71.85%)   0.8476* N   7 s( 27.68%)p 2.61( 72.19%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5260  0.0077 -0.0010  0.0004
                                           -0.0515 -0.0135  0.0019 -0.0001  0.6266
                                           -0.0042 -0.0005 -0.0013  0.5714  0.0035
                                           -0.0020 -0.0016  0.0059 -0.0010  0.0010
                                            0.0093 -0.0029  0.0003 -0.0294 -0.0034
                                            0.0003  0.0079  0.0044  0.0008 -0.0120
                                           -0.0001 -0.0006 -0.0055 -0.0008  0.0056
                                           -0.0050  0.0008 -0.0027 -0.0007
                ( 28.15%)   0.5306* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                           -0.9992 -0.0031  0.0005  0.0001 -0.0032
                                            0.0018 -0.0014  0.0261 -0.0033 -0.0038
                                            0.0288 -0.0038 -0.0032  0.0000  0.0010
                                            0.0034 -0.0033  0.0015
    13. (0.99505) BD ( 1) N   7 - C  12  
                ( 65.29%)   0.8080* N   7 s( 34.77%)p 1.87( 65.14%)d 0.00(  0.07%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5896  0.0083 -0.0006  0.0002
                                           -0.7241  0.0102  0.0046 -0.0019  0.1369
                                            0.0182 -0.0018  0.0006  0.3283  0.0113
                                           -0.0010  0.0013 -0.0078 -0.0017 -0.0002
                                           -0.0129 -0.0021  0.0003  0.0143 -0.0027
                                           -0.0009  0.0129  0.0021 -0.0003 -0.0109
                                            0.0012  0.0004 -0.0044  0.0016  0.0007
                                            0.0043 -0.0030 -0.0054  0.0011
                ( 34.71%)   0.5892* C  12 s( 22.17%)p 3.50( 77.64%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.4689  0.0427  0.0009 -0.0003
                                            0.7881 -0.0422  0.0008 -0.0062 -0.1781
                                            0.0224  0.0009 -0.0009 -0.3475  0.0228
                                           -0.0003  0.0027 -0.0070 -0.0074  0.0002
                                           -0.0240 -0.0090  0.0012  0.0061  0.0013
                                           -0.0001  0.0299  0.0066 -0.0009 -0.0126
                                           -0.0020  0.0002 -0.0004 -0.0008  0.0017
                                           -0.0030  0.0022  0.0009 -0.0003
    14. (0.99135) BD ( 1) C  12 - H  13  
                ( 62.50%)   0.7905* C  12 s( 26.26%)p 2.80( 73.60%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5124 -0.0050  0.0004  0.0002
                                           -0.3046  0.0067 -0.0015  0.0023 -0.7149
                                           -0.0171  0.0008 -0.0011  0.3630  0.0003
                                           -0.0002  0.0006  0.0148 -0.0012  0.0013
                                           -0.0083  0.0030 -0.0008 -0.0205  0.0010
                                           -0.0004 -0.0233  0.0003  0.0009 -0.0100
                                            0.0014  0.0004 -0.0018 -0.0003  0.0017
                                           -0.0051  0.0038  0.0042  0.0021
                ( 37.50%)   0.6124* H  13 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0006  0.0002  0.0001 -0.0024
                                            0.0058 -0.0008 -0.0238  0.0043  0.0010
                                            0.0073 -0.0049  0.0004 -0.0016  0.0006
                                            0.0025  0.0027  0.0013
    15. (0.99430) BD ( 1) C  12 - H  14  
                ( 61.77%)   0.7859* C  12 s( 25.83%)p 2.87( 74.03%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5082 -0.0104 -0.0008  0.0000
                                            0.0990  0.0199 -0.0009  0.0005  0.6202
                                            0.0104 -0.0006  0.0009  0.5876 -0.0002
                                            0.0006  0.0014  0.0117 -0.0003 -0.0013
                                            0.0100  0.0002 -0.0009  0.0296 -0.0025
                                            0.0006 -0.0147  0.0006 -0.0009  0.0022
                                            0.0011  0.0009 -0.0013  0.0004  0.0028
                                           -0.0049  0.0040 -0.0007 -0.0016
                ( 38.23%)   0.6183* H  14 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0002  0.0002  0.0001  0.0044
                                            0.0038 -0.0024  0.0193 -0.0019 -0.0018
                                            0.0124 -0.0051 -0.0012 -0.0008 -0.0002
                                           -0.0032  0.0005 -0.0003
    16. (0.99029) BD ( 1) C  12 - H  15  
                ( 61.67%)   0.7853* C  12 s( 25.90%)p 2.86( 73.94%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5088 -0.0072 -0.0001  0.0000
                                           -0.5194  0.0075 -0.0031  0.0013  0.2647
                                            0.0034 -0.0014  0.0016 -0.6318 -0.0162
                                            0.0007 -0.0025 -0.0127  0.0024 -0.0005
                                            0.0274 -0.0014  0.0009 -0.0161  0.0014
                                            0.0000  0.0051 -0.0012  0.0005  0.0182
                                           -0.0009 -0.0013 -0.0002 -0.0050  0.0028
                                           -0.0038  0.0043  0.0011  0.0005
                ( 38.33%)   0.6191* H  15 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0007  0.0000  0.0001 -0.0060
                                            0.0080 -0.0006  0.0089 -0.0036  0.0004
                                           -0.0219  0.0055  0.0011  0.0011 -0.0031
                                            0.0016 -0.0007 -0.0020
    17. (0.97744) BD ( 1) C  16 - H  17  
                ( 64.11%)   0.8007* C  16 s( 24.15%)p 3.13( 75.71%)d 0.01(  0.14%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.4914 -0.0048 -0.0002 -0.0002
                                            0.6694 -0.0073 -0.0009  0.0000  0.0243
                                            0.0037 -0.0002 -0.0007 -0.5550 -0.0156
                                           -0.0013 -0.0004  0.0022 -0.0005  0.0004
                                           -0.0278 -0.0047 -0.0003 -0.0041 -0.0001
                                            0.0007  0.0136  0.0000  0.0009  0.0195
                                           -0.0018 -0.0018  0.0004  0.0009  0.0015
                                           -0.0067 -0.0001  0.0014  0.0001
                ( 35.89%)   0.5991* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9998  0.0005  0.0002  0.0001  0.0101
                                           -0.0054 -0.0016  0.0018  0.0002  0.0000
                                           -0.0184 -0.0006  0.0016 -0.0002  0.0035
                                            0.0000 -0.0024 -0.0002
    18. (0.98183) BD ( 1) C  16 - H  18  
                ( 63.78%)   0.7986* C  16 s( 24.44%)p 3.09( 75.42%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4943 -0.0041 -0.0006 -0.0002
                                            0.0861 -0.0138 -0.0023 -0.0003  0.6496
                                            0.0108 -0.0003 -0.0002  0.5697 -0.0034
                                           -0.0004  0.0007 -0.0080  0.0015  0.0021
                                           -0.0012 -0.0008  0.0006  0.0303  0.0016
                                            0.0007 -0.0192 -0.0030  0.0004 -0.0039
                                            0.0029  0.0006 -0.0009  0.0024  0.0019
                                           -0.0063  0.0014 -0.0004 -0.0001
                ( 36.22%)   0.6018* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0007  0.0002  0.0001 -0.0066
                                           -0.0043 -0.0003  0.0180 -0.0015 -0.0019
                                            0.0102 -0.0033 -0.0019 -0.0004 -0.0007
                                           -0.0035  0.0017 -0.0006
    19. (0.99155) BD ( 1) C  16 - H  19  
                ( 62.45%)   0.7903* C  16 s( 25.53%)p 2.91( 74.31%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0002 -0.5053  0.0016  0.0001  0.0001
                                           -0.0043  0.0181 -0.0002 -0.0001  0.7528
                                            0.0072 -0.0016 -0.0005 -0.4194  0.0069
                                           -0.0003  0.0001 -0.0132  0.0006  0.0027
                                            0.0022  0.0022 -0.0009  0.0240  0.0001
                                            0.0017  0.0231  0.0023  0.0007  0.0133
                                           -0.0016 -0.0009  0.0018 -0.0011 -0.0003
                                            0.0069  0.0004  0.0007 -0.0021
                ( 37.55%)   0.6128* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0003 -0.0002 -0.0003  0.0115
                                            0.0042 -0.0007  0.0188 -0.0052 -0.0027
                                           -0.0039  0.0054  0.0011 -0.0004  0.0005
                                           -0.0033 -0.0022 -0.0005
    20. (0.99969) CR ( 1) C   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000  0.0001
                                            0.0000  0.0000  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    21. (0.99989) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000  0.0002
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    22. (0.99965) CR ( 1) N   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    23. (0.99955) CR ( 1) C   4           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    24. (0.99965) CR ( 1) C   5           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    25. (0.99988) CR ( 1) O   6           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000  0.0004
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    26. (0.99964) CR ( 1) N   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    27. (0.99963) CR ( 1) C  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    28. (0.99960) CR ( 1) C  16           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0003  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    29. (1.00000) CR ( 1)Cu  20           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    30. (1.00000) CR ( 2)Cu  20           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    31. (0.99994) CR ( 3)Cu  20           s(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    32. (1.00000) CR ( 4)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    33. (1.00000) CR ( 5)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    34. (1.00000) CR ( 6)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    35. (0.99994) CR ( 7)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    36. (1.00000) CR ( 8)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  1.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    37. (0.99998) CR ( 9)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    38. (0.34204) LP*( 1) C   1           s(  0.00%)p 1.00( 99.87%)d 0.00(  0.10%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.0034  0.0046 -0.0008 -0.0021
                                           -0.4576 -0.0079 -0.0009 -0.0051  0.3211
                                            0.0083 -0.0020  0.0061  0.8281  0.0067
                                           -0.0063  0.0119  0.0106  0.0038  0.0006
                                            0.0086 -0.0024  0.0014 -0.0093 -0.0115
                                            0.0013 -0.0031  0.0046 -0.0017  0.0229
                                            0.0016  0.0019 -0.0033  0.0070 -0.0096
                                           -0.0038  0.0067  0.0015 -0.0036
    39. (0.99081) LP ( 1) O   2           s( 64.52%)p 0.55( 35.35%)d 0.00(  0.13%)
                                                  f 0.00(  0.00%)
                                           -0.0004  0.8032 -0.0055  0.0008  0.0002
                                           -0.1102 -0.0015  0.0013 -0.0013  0.5215
                                           -0.0059  0.0040  0.0024 -0.2632  0.0042
                                           -0.0028 -0.0010  0.0067  0.0027  0.0003
                                           -0.0043 -0.0007 -0.0001  0.0205  0.0005
                                            0.0002  0.0282  0.0025  0.0008  0.0003
                                           -0.0009 -0.0003  0.0027  0.0003 -0.0002
                                            0.0024  0.0010  0.0010 -0.0007
    40. (0.95750) LP ( 2) O   2           s(  0.00%)p 1.00( 99.61%)d 0.00(  0.38%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.0045  0.0020 -0.0005  0.0002
                                           -0.9033 -0.0008  0.0068 -0.0009 -0.3312
                                            0.0021  0.0025 -0.0002 -0.2651 -0.0057
                                            0.0009 -0.0001  0.0471 -0.0055 -0.0001
                                           -0.0269  0.0040 -0.0002  0.0045 -0.0002
                                            0.0000 -0.0233  0.0021  0.0001 -0.0168
                                            0.0029  0.0000  0.0001  0.0020  0.0026
                                           -0.0021  0.0055  0.0018  0.0032
    41. (0.83509) LP ( 3) O   2           s(  0.01%)p99.99( 99.54%)d41.89(  0.44%)
                                                  f 1.20(  0.01%)
                                            0.0001  0.0102 -0.0003 -0.0002 -0.0001
                                            0.3817 -0.0049  0.0000 -0.0004 -0.3630
                                           -0.0029  0.0011  0.0002 -0.8473  0.0033
                                           -0.0015  0.0014 -0.0250  0.0010  0.0000
                                            0.0061 -0.0009 -0.0001  0.0379 -0.0019
                                           -0.0001 -0.0176  0.0019  0.0000 -0.0442
                                            0.0028  0.0001  0.0016 -0.0028  0.0101
                                            0.0011 -0.0011 -0.0031  0.0003
    42. (0.84185) LP ( 1) N   3           s(  0.01%)p99.99( 99.91%)d 4.07(  0.05%)
                                                  f 1.71(  0.02%)
                                            0.0000  0.0111 -0.0010 -0.0021 -0.0001
                                           -0.4797 -0.0040 -0.0024 -0.0023  0.3440
                                           -0.0002  0.0026  0.0008  0.8066  0.0011
                                            0.0069  0.0007 -0.0060  0.0013 -0.0001
                                            0.0072 -0.0022  0.0005  0.0163 -0.0031
                                            0.0006 -0.0119  0.0022 -0.0003  0.0008
                                            0.0007  0.0001 -0.0036  0.0081 -0.0057
                                           -0.0037  0.0085 -0.0003 -0.0046
    43. (0.98636) LP ( 1) O   6           s( 63.32%)p 0.58( 36.51%)d 0.00(  0.16%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.7957  0.0010  0.0030  0.0001
                                           -0.0353  0.0003  0.0016 -0.0001  0.4471
                                            0.0071 -0.0005  0.0040  0.4042 -0.0229
                                            0.0048  0.0009  0.0008  0.0003  0.0001
                                            0.0010 -0.0009 -0.0001 -0.0364  0.0015
                                           -0.0006 -0.0031  0.0055  0.0000 -0.0165
                                            0.0025 -0.0001 -0.0001 -0.0002  0.0024
                                           -0.0026 -0.0002  0.0002 -0.0026
    44. (0.94914) LP ( 2) O   6           s(  0.12%)p99.99( 99.49%)d 3.01(  0.37%)
                                                  f 0.08(  0.01%)
                                           -0.0001  0.0352 -0.0023 -0.0009  0.0002
                                            0.9470  0.0016 -0.0047 -0.0011  0.2163
                                            0.0072 -0.0006  0.0002 -0.2262 -0.0045
                                            0.0027 -0.0003 -0.0293 -0.0007  0.0006
                                           -0.0501  0.0054  0.0000 -0.0081  0.0021
                                           -0.0001  0.0012  0.0011 -0.0001  0.0167
                                           -0.0011 -0.0001 -0.0013  0.0031 -0.0017
                                            0.0000  0.0057 -0.0068 -0.0017
    45. (0.82394) LP ( 3) O   6           s(  0.08%)p99.99( 99.51%)d 5.23(  0.40%)
                                                  f 0.15(  0.01%)
                                            0.0003  0.0232  0.0152  0.0003 -0.0001
                                            0.3122 -0.0016  0.0001 -0.0008 -0.6442
                                           -0.0103  0.0019 -0.0004  0.6946  0.0054
                                            0.0034 -0.0004 -0.0122 -0.0002  0.0001
                                           -0.0163  0.0004  0.0000  0.0238 -0.0081
                                            0.0005 -0.0061 -0.0060  0.0003 -0.0540
                                            0.0005  0.0002  0.0052  0.0011  0.0065
                                            0.0002  0.0024 -0.0026  0.0058
    46. (0.99995) LP ( 1)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0017  0.0003
                                            0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0031 -0.0011  0.0008
                                            0.0000  0.0000  0.0000  0.0000  0.0002
                                            0.0004 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0024  0.0006 -0.0003  0.0000
                                            0.0000  0.4873 -0.0002  0.0000  0.0000
                                            0.8126 -0.0012  0.0001  0.0001 -0.0292
                                            0.0001  0.0001  0.0000  0.1497  0.0000
                                            0.0002  0.0000 -0.2809  0.0007 -0.0001
                                            0.0000  0.0006  0.0003  0.0000 -0.0016
                                           -0.0007 -0.0001 -0.0001 -0.0003  0.0000
                                           -0.0001 -0.0001  0.0000  0.0000  0.0006
                                            0.0001 -0.0005 -0.0007 -0.0001  0.0002
                                            0.0001  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    47. (0.99992) LP ( 2)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0067 -0.0001
                                            0.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0011  0.0003 -0.0008
                                            0.0000  0.0000  0.0000  0.0000  0.0002
                                           -0.0001 -0.0008  0.0000  0.0000  0.0000
                                            0.0000  0.0036  0.0006 -0.0004  0.0000
                                            0.0000 -0.1903 -0.0004  0.0002  0.0000
                                           -0.2165  0.0004  0.0000  0.0000 -0.3590
                                            0.0005 -0.0003  0.0000  0.6998 -0.0008
                                           -0.0002  0.0002 -0.5461  0.0006 -0.0001
                                           -0.0001  0.0014  0.0007  0.0001  0.0003
                                            0.0003  0.0000  0.0003 -0.0001  0.0000
                                           -0.0005 -0.0001  0.0000  0.0001 -0.0001
                                            0.0000  0.0002  0.0002  0.0000  0.0006
                                            0.0011  0.0001  0.0001  0.0001  0.0000
                                            0.0000  0.0000 -0.0001  0.0001  0.0000
                                            0.0000
    48. (0.99986) LP ( 3)Cu  20           s(  0.03%)p 0.11(  0.00%)d99.99( 99.97%)
                                                  f 0.03(  0.00%)
                                            0.0000  0.0000  0.0000  0.0158  0.0024
                                            0.0010  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0003  0.0005  0.0006
                                            0.0000  0.0000  0.0000  0.0000 -0.0004
                                           -0.0025 -0.0017 -0.0001  0.0000  0.0000
                                            0.0000 -0.0037 -0.0022 -0.0003  0.0000
                                            0.0000  0.2799  0.0001 -0.0004  0.0001
                                           -0.0062  0.0006  0.0000  0.0000 -0.4597
                                            0.0000  0.0001  0.0000  0.4119 -0.0002
                                           -0.0004  0.0001  0.7351 -0.0011 -0.0003
                                            0.0001 -0.0012 -0.0001  0.0000 -0.0001
                                           -0.0001  0.0000  0.0016  0.0016  0.0001
                                           -0.0003  0.0004  0.0000 -0.0004 -0.0002
                                            0.0000 -0.0003 -0.0004  0.0000  0.0002
                                            0.0007  0.0001 -0.0001  0.0000  0.0001
                                           -0.0001  0.0000  0.0000  0.0000 -0.0001
                                            0.0000
    49. (0.99986) LP ( 4)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0068 -0.0002
                                            0.0001  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0047  0.0026  0.0011
                                            0.0000  0.0000  0.0000  0.0000 -0.0018
                                            0.0005 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0009  0.0006  0.0004  0.0000
                                            0.0000  0.7991 -0.0003 -0.0008  0.0001
                                           -0.5381  0.0014  0.0002 -0.0001  0.1886
                                            0.0002 -0.0001  0.0000 -0.0011 -0.0005
                                            0.0001  0.0001 -0.1904  0.0005 -0.0001
                                            0.0000  0.0003 -0.0001  0.0000  0.0007
                                            0.0001  0.0000 -0.0006 -0.0004  0.0000
                                            0.0000 -0.0003  0.0000 -0.0016 -0.0012
                                           -0.0001 -0.0008 -0.0013 -0.0001  0.0000
                                           -0.0001  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                           -0.0001
    50. (0.99759) LP ( 5)Cu  20           s(  0.58%)p 0.05(  0.03%)d99.99( 99.39%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0001  0.0763 -0.0009
                                            0.0007  0.0004  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0005 -0.0007 -0.0002
                                            0.0000  0.0000  0.0000 -0.0001 -0.0162
                                           -0.0013 -0.0025 -0.0002  0.0000  0.0000
                                            0.0001  0.0008 -0.0013  0.0023  0.0000
                                            0.0000 -0.0968 -0.0002  0.0002  0.0000
                                            0.0566  0.0002  0.0001 -0.0001  0.7877
                                            0.0008 -0.0001  0.0002  0.5614  0.0001
                                           -0.0001  0.0003  0.2137  0.0003  0.0002
                                            0.0000 -0.0001 -0.0012 -0.0001  0.0000
                                            0.0000  0.0000 -0.0016  0.0000  0.0000
                                           -0.0003 -0.0016 -0.0001  0.0002  0.0001
                                            0.0000  0.0001  0.0001  0.0000 -0.0007
                                            0.0013  0.0000 -0.0001  0.0000 -0.0002
                                           -0.0001  0.0000  0.0000 -0.0002 -0.0002
                                            0.0000
    51. (0.02186) LP*( 6)Cu  20           s( 88.30%)p 0.12( 10.36%)d 0.01(  1.21%)
                                                  f 0.00(  0.13%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.9396  0.0092
                                           -0.0019 -0.0068  0.0003  0.0000  0.0000
                                            0.0000  0.0000  0.0692 -0.0155 -0.0029
                                            0.0002  0.0000  0.0000  0.0000 -0.3053
                                           -0.0555 -0.0303  0.0000  0.0001  0.0000
                                            0.0000  0.0301  0.0143  0.0149 -0.0016
                                            0.0001 -0.0020 -0.0026 -0.0016  0.0010
                                           -0.0002 -0.0033 -0.0013  0.0002 -0.0531
                                            0.0461 -0.0012  0.0040 -0.0544  0.0559
                                           -0.0018  0.0070 -0.0223  0.0214 -0.0012
                                            0.0037  0.0118 -0.0049 -0.0002 -0.0003
                                           -0.0004  0.0001 -0.0226  0.0061 -0.0004
                                            0.0084 -0.0061 -0.0003  0.0020  0.0001
                                           -0.0002  0.0021 -0.0007  0.0000 -0.0207
                                            0.0088  0.0000 -0.0013  0.0001 -0.0014
                                           -0.0021  0.0000  0.0002 -0.0004 -0.0017
                                           -0.0004
    52. (0.00223) LP*( 7)Cu  20           s(  3.16%)p29.96( 94.72%)d 0.64(  2.01%)
                                                  f 0.03(  0.11%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0909  0.1514
                                            0.0171 -0.0117  0.0008  0.0000  0.0001
                                            0.0000  0.0000 -0.9209  0.0096  0.0766
                                           -0.0010 -0.0001  0.0000  0.0000  0.1312
                                           -0.1974 -0.0308 -0.0001  0.0000  0.0000
                                            0.0000  0.1789 -0.0631  0.0003 -0.0004
                                            0.0001  0.0014  0.1122  0.0350 -0.0133
                                           -0.0050  0.0523 -0.0278  0.0041 -0.0022
                                            0.0272 -0.0059  0.0022 -0.0040 -0.0262
                                           -0.0086  0.0076 -0.0018  0.0303  0.0046
                                            0.0021 -0.0015 -0.0039  0.0006  0.0043
                                            0.0046 -0.0013 -0.0112  0.0042 -0.0001
                                            0.0176 -0.0031 -0.0005 -0.0074  0.0094
                                           -0.0007  0.0064  0.0147 -0.0019 -0.0019
                                            0.0114 -0.0020 -0.0009 -0.0004 -0.0007
                                           -0.0012  0.0007  0.0004 -0.0010 -0.0007
                                            0.0002
    53. (0.00114) LP*( 8)Cu  20           s( 14.11%)p 5.97( 84.23%)d 0.11(  1.54%)
                                                  f 0.01(  0.12%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.1434  0.3433
                                            0.0393  0.0327 -0.0009  0.0000 -0.0001
                                            0.0000  0.0000  0.1916  0.0629 -0.0122
                                            0.0014  0.0000  0.0000  0.0000  0.5553
                                           -0.5429 -0.0044 -0.0051  0.0000  0.0000
                                            0.0000 -0.4227 -0.1315  0.0497  0.0035
                                            0.0000 -0.0011 -0.0412 -0.0184  0.0058
                                            0.0013  0.0255 -0.0086 -0.0007  0.0007
                                            0.0991  0.0074 -0.0121 -0.0036 -0.0269
                                           -0.0108  0.0033 -0.0056 -0.0346 -0.0195
                                            0.0097 -0.0012  0.0054 -0.0004 -0.0076
                                           -0.0010  0.0005 -0.0182  0.0218 -0.0020
                                           -0.0010  0.0099 -0.0003  0.0003 -0.0030
                                            0.0001 -0.0098 -0.0061  0.0011  0.0011
                                            0.0073 -0.0016 -0.0027 -0.0002 -0.0002
                                           -0.0038  0.0003  0.0001  0.0012 -0.0010
                                           -0.0001
    54. (0.00053) LP*( 9)Cu  20           s(  1.73%)p53.71( 92.94%)d 2.64(  4.57%)
                                                  f 0.44(  0.76%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0024  0.1311
                                           -0.0102  0.0038 -0.0007  0.0000 -0.0002
                                            0.0000  0.0000  0.1342  0.7684 -0.0603
                                            0.0017  0.0001  0.0000  0.0000  0.0262
                                           -0.0574 -0.0478 -0.0054  0.0001  0.0000
                                            0.0000  0.4963 -0.2542 -0.0089 -0.0022
                                            0.0001 -0.0020 -0.1666 -0.0702  0.0293
                                            0.0024  0.0894  0.0156 -0.0109  0.0003
                                           -0.0206  0.0096  0.0027 -0.0012 -0.0263
                                           -0.0057  0.0031  0.0019 -0.0496 -0.0091
                                            0.0042 -0.0110 -0.0023 -0.0001 -0.0211
                                           -0.0035  0.0010  0.0286  0.0021 -0.0008
                                            0.0193 -0.0063 -0.0002 -0.0299 -0.0218
                                            0.0028 -0.0530 -0.0322  0.0049  0.0232
                                            0.0007  0.0000  0.0006  0.0000 -0.0004
                                            0.0005  0.0004 -0.0013 -0.0018  0.0006
                                            0.0020
    55. (0.00624) RY*( 1) C   1           s( 10.41%)p 8.33( 86.69%)d 0.27(  2.79%)
                                                  f 0.01(  0.11%)
                                            0.0000  0.0276  0.3200 -0.0299  0.0050
                                            0.0084 -0.2656  0.0081  0.0163  0.0427
                                            0.7637 -0.0060 -0.0337 -0.0197 -0.4570
                                            0.0122  0.0170  0.0420  0.0285  0.0103
                                            0.0099 -0.0076  0.0038  0.0635  0.0808
                                            0.0012  0.0923  0.0734  0.0076  0.0140
                                            0.0173 -0.0040 -0.0211 -0.0006  0.0033
                                           -0.0174  0.0007  0.0013  0.0174
    56. (0.00243) RY*( 2) C   1           s(  4.31%)p 1.98(  8.54%)d19.98( 86.08%)
                                                  f 0.25(  1.07%)
                                            0.0000  0.0113  0.2023  0.0376 -0.0245
                                           -0.0229 -0.1844  0.0362 -0.0585 -0.0242
                                           -0.1654  0.0377 -0.0418 -0.0026 -0.1169
                                            0.0001 -0.0368  0.6220  0.1703 -0.0268
                                           -0.3020 -0.0785  0.0212  0.0130 -0.0991
                                           -0.0130 -0.4586 -0.1901  0.0086 -0.2857
                                           -0.0895  0.0093  0.0015 -0.0169  0.0315
                                           -0.0426  0.0593  0.0215  0.0600
    57. (0.00189) RY*( 3) C   1           s(  0.14%)p99.99( 82.13%)d99.99( 17.55%)
                                                  f 1.26(  0.18%)
                                            0.0000 -0.0055  0.0346 -0.0087  0.0119
                                           -0.0083  0.7611  0.0633  0.0120  0.0238
                                            0.4277 -0.0677 -0.0046 -0.0149  0.2044
                                            0.0872 -0.0055  0.0930 -0.0094  0.0062
                                           -0.1719  0.0311 -0.0112 -0.2729 -0.0295
                                           -0.0030 -0.2186 -0.1018  0.0164  0.0013
                                           -0.0484 -0.0022  0.0132  0.0016 -0.0078
                                           -0.0380 -0.0071 -0.0056  0.0069
    58. (0.00117) RY*( 4) C   1           s(  0.63%)p 7.05(  4.43%)d99.99( 94.28%)
                                                  f 1.04(  0.66%)
                                            0.0000 -0.0003  0.0713 -0.0295 -0.0183
                                           -0.0102  0.1439  0.0429  0.0161  0.0119
                                            0.0528 -0.1316  0.0268  0.0049  0.0114
                                           -0.0090  0.0146 -0.3781  0.1164 -0.0047
                                            0.2391  0.0060  0.0300  0.5777 -0.1141
                                            0.0535 -0.4511  0.0970 -0.0286 -0.4005
                                            0.0665  0.0031 -0.0250  0.0017  0.0541
                                           -0.0048  0.0275 -0.0427 -0.0199
    59. (0.00055) RY*( 5) C   1           s( 30.33%)p 0.52( 15.71%)d 1.76( 53.45%)
                                                  f 0.02(  0.52%)
                                            0.0000  0.0072  0.5506 -0.0031  0.0057
                                           -0.0133 -0.1840  0.0181  0.0581  0.0170
                                           -0.1311 -0.1943 -0.0258 -0.0259  0.2207
                                            0.1144  0.0306 -0.3282 -0.0036 -0.0083
                                           -0.1040 -0.2532  0.0148 -0.2791  0.1184
                                            0.0334 -0.3157  0.2330  0.0421  0.2875
                                           -0.1362  0.0394  0.0198 -0.0260  0.0113
                                           -0.0375  0.0446  0.0007  0.0249
    60. (0.00045) RY*( 6) C   1           s(  1.92%)p 5.37( 10.32%)d45.53( 87.48%)
                                                  f 0.15(  0.28%)
                                            0.0000  0.0044  0.1379  0.0073  0.0116
                                           -0.0135  0.0324  0.0115  0.0249  0.0156
                                           -0.1726 -0.0636 -0.0327  0.0094 -0.2169
                                            0.1376  0.0020 -0.3068  0.1876 -0.0231
                                           -0.2750  0.3700 -0.0273 -0.1933  0.3952
                                           -0.0056  0.0476 -0.3016  0.0587 -0.2482
                                            0.4212 -0.0486  0.0261 -0.0007 -0.0007
                                           -0.0023  0.0227  0.0147  0.0370
    61. (0.00022) RY*( 7) C   1           s( 30.87%)p 0.63( 19.58%)d 1.54( 47.68%)
                                                  f 0.06(  1.86%)
                                            0.0000 -0.0080  0.5424 -0.1020 -0.0634
                                           -0.0225 -0.0407  0.0015 -0.0916 -0.0130
                                           -0.0025 -0.0162 -0.0845 -0.0094  0.4058
                                            0.1136 -0.0030  0.1067 -0.1839 -0.0376
                                            0.0887  0.2641 -0.0025  0.0834 -0.3521
                                           -0.0360  0.3799 -0.1347 -0.0004 -0.2225
                                            0.0914  0.0020 -0.0255  0.0234  0.0126
                                           -0.0372 -0.0934 -0.0617 -0.0580
    62. (0.00014) RY*( 8) C   1           s( 11.71%)p 5.70( 66.68%)d 1.76( 20.59%)
                                                  f 0.09(  1.03%)
                                            0.0000 -0.0036  0.3222 -0.0538 -0.1016
                                           -0.0144  0.3954  0.0394  0.0811 -0.0024
                                           -0.3540 -0.0773 -0.1316 -0.0057 -0.5874
                                           -0.0861  0.0313  0.0615 -0.1401 -0.0403
                                            0.2716  0.0871  0.0148  0.0429 -0.0662
                                           -0.0218  0.0529 -0.0551 -0.0385  0.1949
                                           -0.2175  0.0063  0.0060  0.0159 -0.0990
                                           -0.0051 -0.0028  0.0053  0.0113
    63. (0.00009) RY*( 9) C   1           s( 13.90%)p 1.67( 23.17%)d 4.21( 58.56%)
                                                  f 0.31(  4.37%)
    64. (0.00007) RY*(10) C   1           s(  2.71%)p 3.83( 10.37%)d31.98( 86.63%)
                                                  f 0.11(  0.30%)
    65. (0.00001) RY*(11) C   1           s(  1.27%)p64.78( 82.53%)d12.69( 16.17%)
                                                  f 0.02(  0.03%)
    66. (0.00001) RY*(12) C   1           s(  0.08%)p99.99( 98.71%)d14.61(  1.19%)
                                                  f 0.27(  0.02%)
    67. (0.00002) RY*(13) C   1           s( 12.74%)p 0.75(  9.53%)d 5.30( 67.50%)
                                                  f 0.80( 10.22%)
    68. (0.00001) RY*(14) C   1           s(  0.44%)p99.99( 70.75%)d50.18( 22.03%)
                                                  f15.45(  6.78%)
    69. (0.00001) RY*(15) C   1           s(  1.41%)p 4.81(  6.77%)d55.46( 77.97%)
                                                  f 9.86( 13.86%)
    70. (0.00002) RY*(16) C   1           s(  0.51%)p47.93( 24.45%)d99.99( 70.81%)
                                                  f 8.29(  4.23%)
    71. (0.00001) RY*(17) C   1           s(  8.08%)p 7.67( 61.92%)d 2.47( 19.92%)
                                                  f 1.25( 10.08%)
    72. (0.00000) RY*(18) C   1           s(  0.41%)p 4.41(  1.82%)d99.99( 97.63%)
                                                  f 0.32(  0.13%)
    73. (0.00000) RY*(19) C   1           s(  1.34%)p70.38( 94.45%)d 3.05(  4.09%)
                                                  f 0.09(  0.12%)
    74. (0.00000) RY*(20) C   1           s(  0.18%)p25.39(  4.50%)d99.99( 94.68%)
                                                  f 3.58(  0.64%)
    75. (0.00000) RY*(21) C   1           s(  0.06%)p 4.97(  0.29%)d99.99( 99.48%)
                                                  f 2.85(  0.17%)
    76. (0.00000) RY*(22) C   1           s( 62.52%)p 0.12(  7.39%)d 0.44( 27.54%)
                                                  f 0.04(  2.55%)
    77. (0.00001) RY*(23) C   1           s(  5.00%)p16.91( 84.54%)d 1.98(  9.92%)
                                                  f 0.11(  0.54%)
    78. (0.00000) RY*(24) C   1           s(  0.02%)p98.10(  2.24%)d99.99( 97.66%)
                                                  f 3.22(  0.07%)
    79. (0.00001) RY*(25) C   1           s( 93.92%)p 0.00(  0.17%)d 0.06(  5.80%)
                                                  f 0.00(  0.11%)
    80. (0.00001) RY*(26) C   1           s(  3.09%)p 2.68(  8.28%)d28.64( 88.61%)
                                                  f 0.00(  0.01%)
    81. (0.00000) RY*(27) C   1           s(  0.10%)p 2.95(  0.30%)d99.99( 99.51%)
                                                  f 0.81(  0.08%)
    82. (0.00000) RY*(28) C   1           s(  0.11%)p15.17(  1.60%)d99.62( 10.52%)
                                                  f99.99( 87.77%)
    83. (0.00000) RY*(29) C   1           s(  0.06%)p33.19(  1.93%)d49.42(  2.88%)
                                                  f99.99( 95.13%)
    84. (0.00000) RY*(30) C   1           s(  0.15%)p 8.35(  1.29%)d38.44(  5.93%)
                                                  f99.99( 92.63%)
    85. (0.00000) RY*(31) C   1           s(  0.97%)p 3.76(  3.63%)d 3.50(  3.38%)
                                                  f95.18( 92.02%)
    86. (0.00000) RY*(32) C   1           s(  0.25%)p 3.85(  0.95%)d16.99(  4.19%)
                                                  f99.99( 94.62%)
    87. (0.00000) RY*(33) C   1           s(  0.02%)p99.99(  3.76%)d99.99( 13.76%)
                                                  f99.99( 82.46%)
    88. (0.00000) RY*(34) C   1           s(  0.27%)p 3.74(  1.02%)d12.34(  3.38%)
                                                  f99.99( 95.33%)
    89. (0.00131) RY*( 1) O   2           s(  0.94%)p99.99( 95.75%)d 3.47(  3.26%)
                                                  f 0.05(  0.05%)
                                            0.0000  0.0034  0.0916 -0.0308  0.0070
                                           -0.0003  0.8444  0.0178  0.0162 -0.0058
                                            0.2850 -0.0253  0.0097 -0.0017  0.4012
                                            0.0318 -0.0047  0.0288  0.0819  0.0193
                                            0.0184 -0.1007 -0.0094  0.0651 -0.0061
                                            0.0034  0.0031 -0.0730 -0.0183  0.0336
                                           -0.0547 -0.0079  0.0023 -0.0032  0.0006
                                           -0.0059  0.0121  0.0054  0.0166
    90. (0.00033) RY*( 2) O   2           s(  3.20%)p25.74( 82.48%)d 4.27( 13.67%)
                                                  f 0.20(  0.65%)
                                            0.0000  0.0000  0.1523  0.0940  0.0010
                                           -0.0015 -0.4481 -0.0286 -0.0029  0.0015
                                            0.1520 -0.0646  0.0304  0.0074  0.7712
                                            0.0042 -0.0148  0.0583 -0.1657 -0.0152
                                            0.0567  0.0006  0.0035  0.1822  0.0284
                                            0.0330 -0.1677  0.0072 -0.0027  0.0932
                                           -0.1724 -0.0263  0.0225  0.0286 -0.0530
                                           -0.0261 -0.0055  0.0164  0.0367
    91. (0.00019) RY*( 3) O   2           s(  6.02%)p10.61( 63.92%)d 4.87( 29.35%)
                                                  f 0.12(  0.70%)
                                            0.0000 -0.0003  0.1723  0.1748 -0.0002
                                           -0.0124 -0.1017  0.0059 -0.0206  0.0231
                                            0.6822  0.2066 -0.0364 -0.0140 -0.2904
                                           -0.1830  0.0158 -0.1936  0.0651 -0.0085
                                            0.2345 -0.1731  0.0245 -0.0841  0.1492
                                           -0.0101 -0.3229  0.1236 -0.0161  0.1283
                                            0.0007 -0.0196  0.0157  0.0331  0.0154
                                            0.0451 -0.0004  0.0586 -0.0012
    92. (0.00014) RY*( 4) O   2           s( 11.06%)p 1.63( 18.05%)d 6.35( 70.26%)
                                                  f 0.06(  0.63%)
                                            0.0000 -0.0033  0.1347  0.3040 -0.0007
                                            0.0100 -0.0901 -0.2108  0.0228 -0.0091
                                            0.2995  0.1328 -0.0647 -0.0002  0.0882
                                           -0.0747  0.0482 -0.0428  0.0756  0.0099
                                           -0.5692  0.1597 -0.0216 -0.2154  0.1007
                                           -0.0064  0.4431 -0.1245 -0.0109 -0.2659
                                            0.0753 -0.0108 -0.0254 -0.0279 -0.0142
                                           -0.0046  0.0434  0.0485 -0.0204
    93. (0.00008) RY*( 5) O   2           s(  0.34%)p99.99( 50.50%)d99.99( 47.33%)
                                                  f 5.37(  1.83%)
    94. (0.00009) RY*( 6) O   2           s(  3.43%)p 2.89(  9.91%)d23.65( 81.09%)
                                                  f 1.62(  5.56%)
    95. (0.00005) RY*( 7) O   2           s( 55.35%)p 0.45( 24.95%)d 0.33( 18.22%)
                                                  f 0.03(  1.47%)
    96. (0.00003) RY*( 8) O   2           s(  0.93%)p19.35( 17.94%)d82.23( 76.26%)
                                                  f 5.25(  4.87%)
    97. (0.00003) RY*( 9) O   2           s( 16.47%)p 2.01( 33.13%)d 2.74( 45.16%)
                                                  f 0.32(  5.23%)
    98. (0.00001) RY*(10) O   2           s( 11.77%)p 6.65( 78.30%)d 0.84(  9.91%)
                                                  f 0.00(  0.03%)
    99. (0.00000) RY*(11) O   2           s(  0.78%)p99.99( 97.61%)d 2.04(  1.59%)
                                                  f 0.02(  0.02%)
   100. (0.00000) RY*(12) O   2           s(  0.25%)p99.99( 96.04%)d14.70(  3.68%)
                                                  f 0.11(  0.03%)
   101. (0.00000) RY*(13) O   2           s(  0.02%)p99.99( 98.34%)d84.37(  1.55%)
                                                  f 4.99(  0.09%)
   102. (0.00000) RY*(14) O   2           s(  0.50%)p 9.35(  4.68%)d99.99( 94.81%)
                                                  f 0.02(  0.01%)
   103. (0.00000) RY*(15) O   2           s(  0.08%)p 2.10(  0.16%)d99.99( 99.75%)
                                                  f 0.17(  0.01%)
   104. (0.00000) RY*(16) O   2           s( 99.77%)p 0.00(  0.11%)d 0.00(  0.13%)
                                                  f 0.00(  0.00%)
   105. (0.00000) RY*(17) O   2           s(  0.58%)p 5.37(  3.11%)d99.99( 96.24%)
                                                  f 0.11(  0.07%)
   106. (0.00000) RY*(18) O   2           s(  0.05%)p 1.16(  0.05%)d99.99( 99.89%)
                                                  f 0.21(  0.01%)
   107. (0.00000) RY*(19) O   2           s( 75.28%)p 0.15( 10.99%)d 0.18( 13.71%)
                                                  f 0.00(  0.01%)
   108. (0.00000) RY*(20) O   2           s(  3.31%)p 3.79( 12.54%)d25.43( 84.15%)
                                                  f 0.00(  0.01%)
   109. (0.00000) RY*(21) O   2           s(  0.04%)p 7.52(  0.28%)d99.99( 99.63%)
                                                  f 1.56(  0.06%)
   110. (0.00000) RY*(22) O   2           s(  2.59%)p33.37( 86.51%)d 4.04( 10.48%)
                                                  f 0.16(  0.43%)
   111. (0.00000) RY*(23) O   2           s(  2.12%)p 1.71(  3.63%)d44.45( 94.24%)
                                                  f 0.01(  0.02%)
   112. (0.00000) RY*(24) O   2           s(  0.14%)p 1.82(  0.25%)d99.99( 99.57%)
                                                  f 0.31(  0.04%)
   113. (0.00000) RY*(25) O   2           s(  1.35%)p 1.40(  1.89%)d71.68( 96.76%)
                                                  f 0.00(  0.00%)
   114. (0.00000) RY*(26) O   2           s(  0.80%)p 5.28(  4.21%)d99.99( 94.98%)
                                                  f 0.01(  0.01%)
   115. (0.00000) RY*(27) O   2           s(  0.05%)p 5.14(  0.23%)d99.99( 99.71%)
                                                  f 0.32(  0.01%)
   116. (0.00000) RY*(28) O   2           s(  0.06%)p 7.07(  0.40%)d20.06(  1.14%)
                                                  f99.99( 98.40%)
   117. (0.00000) RY*(29) O   2           s(  0.07%)p 2.62(  0.18%)d 9.51(  0.64%)
                                                  f99.99( 99.12%)
   118. (0.00000) RY*(30) O   2           s(  0.11%)p 7.94(  0.86%)d10.54(  1.14%)
                                                  f99.99( 97.90%)
   119. (0.00000) RY*(31) O   2           s(  0.73%)p 2.56(  1.87%)d 8.25(  6.03%)
                                                  f99.99( 91.36%)
   120. (0.00000) RY*(32) O   2           s(  0.23%)p 1.86(  0.43%)d 3.02(  0.69%)
                                                  f99.99( 98.65%)
   121. (0.00000) RY*(33) O   2           s(  1.26%)p 1.44(  1.82%)d 1.15(  1.45%)
                                                  f75.65( 95.47%)
   122. (0.00000) RY*(34) O   2           s(  0.36%)p 0.79(  0.29%)d 5.91(  2.13%)
                                                  f99.99( 97.22%)
   123. (0.00156) RY*( 1) N   3           s(  0.09%)p99.99( 90.75%)d96.89(  9.06%)
                                                  f 1.07(  0.10%)
                                            0.0000 -0.0097  0.0289 -0.0009 -0.0022
                                            0.0036 -0.7154 -0.0073  0.0223 -0.0047
                                            0.4615  0.0316  0.0130 -0.0018  0.4244
                                           -0.0246 -0.0145  0.0729  0.0410  0.0118
                                            0.0438  0.0436  0.0051 -0.0684  0.0479
                                            0.0101 -0.2283  0.1285 -0.0120  0.0501
                                            0.0269  0.0228 -0.0017  0.0019  0.0060
                                            0.0041  0.0107  0.0052 -0.0282
   124. (0.00138) RY*( 2) N   3           s( 11.56%)p 6.98( 80.75%)d 0.66(  7.67%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.0177  0.3393  0.0137  0.0003
                                            0.0036 -0.0953  0.0207  0.0287 -0.0093
                                            0.4653 -0.0550  0.0262  0.0088 -0.7590
                                            0.0144  0.0230  0.0750  0.0738  0.0238
                                            0.0712  0.0128 -0.0011 -0.0388  0.1319
                                            0.0087  0.0085  0.1495  0.0187 -0.1322
                                           -0.0150 -0.0196  0.0077 -0.0006 -0.0011
                                            0.0055 -0.0018 -0.0067  0.0073
   125. (0.00049) RY*( 3) N   3           s( 25.33%)p 1.05( 26.72%)d 1.85( 46.82%)
                                                  f 0.04(  1.13%)
                                            0.0000 -0.0087  0.5031 -0.0048 -0.0050
                                            0.0172  0.2788 -0.0830  0.0585  0.0045
                                            0.1883 -0.0916  0.0470  0.0100  0.3561
                                            0.0765  0.0071  0.1344 -0.0192  0.0376
                                            0.5363 -0.2057  0.0303 -0.0166  0.0117
                                           -0.0022  0.3260 -0.0513  0.0013  0.0873
                                           -0.0218 -0.0138 -0.0225  0.0337  0.0606
                                            0.0014  0.0447  0.0609  0.0170
   126. (0.00029) RY*( 4) N   3           s(  7.31%)p 7.39( 54.03%)d 5.23( 38.22%)
                                                  f 0.06(  0.44%)
                                            0.0000 -0.0063  0.2676  0.0360 -0.0116
                                           -0.0124 -0.3921  0.0211  0.0673 -0.0021
                                           -0.5928  0.0074 -0.0335  0.0005 -0.1672
                                            0.0188  0.0223  0.2666 -0.2834 -0.0347
                                            0.1558 -0.0602  0.0238 -0.4206 -0.0597
                                           -0.0277 -0.0117  0.0881 -0.0095  0.0927
                                           -0.0574  0.0091  0.0378  0.0272  0.0080
                                            0.0135  0.0319 -0.0125 -0.0287
   127. (0.00017) RY*( 5) N   3           s(  1.57%)p 9.18( 14.44%)d52.66( 82.82%)
                                                  f 0.74(  1.17%)
                                            0.0000 -0.0068  0.1216  0.0261 -0.0144
                                            0.0007 -0.2437  0.1064 -0.0433 -0.0199
                                           -0.2390 -0.0328 -0.0612 -0.0008 -0.0020
                                           -0.0847  0.0479  0.1184  0.0492 -0.0212
                                            0.2307  0.1674 -0.0149  0.5261  0.0004
                                            0.0293  0.0424 -0.2184  0.0288 -0.5313
                                            0.3455 -0.0166 -0.0232 -0.0404 -0.0094
                                           -0.0415  0.0112  0.0750  0.0439
   128. (0.00011) RY*( 6) N   3           s( 12.53%)p 1.07( 13.42%)d 5.66( 70.97%)
                                                  f 0.25(  3.08%)
                                            0.0000 -0.0017  0.3450 -0.0794 -0.0020
                                            0.0024  0.0837 -0.1191  0.1880  0.0153
                                           -0.1067 -0.0207  0.1353 -0.0095  0.0347
                                           -0.1988  0.0810 -0.5943  0.1260  0.0264
                                            0.0926  0.1871 -0.0285 -0.2236  0.0015
                                            0.0016 -0.4461 -0.1552 -0.0569 -0.0661
                                            0.1194 -0.0219  0.0162  0.0499  0.0283
                                            0.0439 -0.0316  0.1370 -0.0742
   129. (0.00009) RY*( 7) N   3           s( 16.50%)p 0.26(  4.35%)d 4.67( 76.99%)
                                                  f 0.13(  2.16%)
   130. (0.00006) RY*( 8) N   3           s( 12.55%)p 1.46( 18.32%)d 5.08( 63.75%)
                                                  f 0.43(  5.38%)
   131. (0.00003) RY*( 9) N   3           s( 19.75%)p 0.90( 17.79%)d 2.75( 54.26%)
                                                  f 0.42(  8.20%)
   132. (0.00003) RY*(10) N   3           s(  0.80%)p24.59( 19.66%)d95.57( 76.43%)
                                                  f 3.88(  3.11%)
   133. (0.00001) RY*(11) N   3           s(  4.34%)p16.95( 73.48%)d 4.81( 20.85%)
                                                  f 0.31(  1.33%)
   134. (0.00000) RY*(12) N   3           s(  0.15%)p99.99( 96.79%)d19.40(  3.00%)
                                                  f 0.33(  0.05%)
   135. (0.00000) RY*(13) N   3           s(  2.55%)p35.98( 91.83%)d 2.17(  5.55%)
                                                  f 0.03(  0.07%)
   136. (0.00001) RY*(14) N   3           s(  0.64%)p 6.13(  3.93%)d99.99( 95.32%)
                                                  f 0.18(  0.11%)
   137. (0.00000) RY*(15) N   3           s(  0.10%)p 3.77(  0.38%)d99.99( 99.45%)
                                                  f 0.72(  0.07%)
   138. (0.00001) RY*(16) N   3           s(  0.27%)p99.99( 88.64%)d40.11( 10.91%)
                                                  f 0.64(  0.17%)
   139. (0.00000) RY*(17) N   3           s( 99.94%)p 0.00(  0.03%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
   140. (0.00000) RY*(18) N   3           s(  0.03%)p 5.35(  0.18%)d99.99( 99.75%)
                                                  f 1.01(  0.03%)
   141. (0.00001) RY*(19) N   3           s(  1.03%)p88.92( 91.32%)d 6.77(  6.95%)
                                                  f 0.68(  0.70%)
   142. (0.00001) RY*(20) N   3           s(  0.43%)p10.94(  4.71%)d99.99( 94.54%)
                                                  f 0.74(  0.32%)
   143. (0.00000) RY*(21) N   3           s(  0.00%)p 1.00(  0.10%)d99.99( 99.88%)
                                                  f 0.16(  0.02%)
   144. (0.00000) RY*(22) N   3           s(  0.01%)p99.99( 92.99%)d99.99(  6.47%)
                                                  f35.11(  0.52%)
   145. (0.00001) RY*(23) N   3           s(  1.64%)p 5.49(  9.03%)d53.63( 88.19%)
                                                  f 0.69(  1.14%)
   146. (0.00000) RY*(24) N   3           s(  0.03%)p 8.64(  0.24%)d99.99( 99.70%)
                                                  f 0.90(  0.03%)
   147. (0.00001) RY*(25) N   3           s( 77.83%)p 0.03(  2.45%)d 0.22( 17.45%)
                                                  f 0.03(  2.27%)
   148. (0.00000) RY*(26) N   3           s(  1.27%)p 0.68(  0.87%)d76.89( 97.82%)
                                                  f 0.03(  0.04%)
   149. (0.00000) RY*(27) N   3           s(  0.05%)p 7.36(  0.33%)d99.99( 99.57%)
                                                  f 1.18(  0.05%)
   150. (0.00000) RY*(28) N   3           s(  0.55%)p 0.78(  0.43%)d 2.95(  1.64%)
                                                  f99.99( 97.38%)
   151. (0.00000) RY*(29) N   3           s(  0.03%)p 6.83(  0.19%)d93.73(  2.64%)
                                                  f99.99( 97.14%)
   152. (0.00000) RY*(30) N   3           s(  0.07%)p 2.30(  0.17%)d32.51(  2.39%)
                                                  f99.99( 97.36%)
   153. (0.00000) RY*(31) N   3           s(  1.01%)p 0.36(  0.37%)d 4.86(  4.89%)
                                                  f93.07( 93.73%)
   154. (0.00000) RY*(32) N   3           s(  0.07%)p 1.50(  0.10%)d16.96(  1.13%)
                                                  f99.99( 98.70%)
   155. (0.00001) RY*(33) N   3           s(  0.08%)p16.89(  1.28%)d99.99( 12.85%)
                                                  f99.99( 85.79%)
   156. (0.00000) RY*(34) N   3           s(  0.04%)p 6.07(  0.23%)d42.37(  1.61%)
                                                  f99.99( 98.12%)
   157. (0.00322) RY*( 1) C   4           s(  0.94%)p99.99( 94.71%)d 4.48(  4.21%)
                                                  f 0.15(  0.14%)
                                            0.0000  0.0038  0.0916 -0.0304  0.0074
                                            0.0018 -0.4246  0.0427  0.0457  0.0323
                                           -0.8705 -0.0089  0.0282 -0.0045 -0.0377
                                            0.0418  0.0012 -0.0742  0.0975  0.0119
                                            0.0648 -0.0294  0.0019 -0.0493  0.1318
                                            0.0155  0.0304  0.0022 -0.0126 -0.0249
                                           -0.0078 -0.0046 -0.0125 -0.0104 -0.0006
                                            0.0164  0.0203 -0.0100  0.0199
   158. (0.00111) RY*( 2) C   4           s(  3.03%)p17.47( 52.92%)d14.48( 43.86%)
                                                  f 0.06(  0.18%)
                                            0.0000 -0.0101  0.1732 -0.0080  0.0118
                                           -0.0377 -0.4514  0.1278  0.0246  0.0043
                                            0.2773  0.0221 -0.0103 -0.0301 -0.4530
                                            0.1371 -0.0683  0.0527 -0.0810 -0.0170
                                            0.3630 -0.1539  0.0404  0.1829 -0.0958
                                           -0.0034  0.4198 -0.1911  0.0135  0.1190
                                           -0.0420 -0.0218  0.0158  0.0060  0.0123
                                           -0.0059  0.0096 -0.0329  0.0138
   159. (0.00082) RY*( 3) C   4           s( 17.97%)p 2.51( 45.17%)d 1.95( 34.97%)
                                                  f 0.10(  1.88%)
                                            0.0000 -0.0149  0.4223  0.0125  0.0317
                                           -0.0080 -0.2891 -0.2450 -0.0294 -0.0062
                                            0.1544  0.0744 -0.0980 -0.0286  0.4883
                                            0.1635 -0.0467 -0.1795 -0.0936  0.0241
                                           -0.2520 -0.1354  0.0007 -0.0032 -0.0472
                                           -0.0215  0.2406  0.2562  0.0088 -0.1394
                                           -0.2790 -0.0521 -0.0420 -0.1259 -0.0096
                                           -0.0089 -0.0145  0.0197 -0.0208
   160. (0.00058) RY*( 4) C   4           s( 10.43%)p 3.12( 32.57%)d 5.41( 56.44%)
                                                  f 0.05(  0.56%)
                                            0.0000  0.0168  0.3221  0.0081 -0.0125
                                            0.0100  0.5147  0.1050  0.0654  0.0034
                                           -0.1158 -0.0887  0.0685 -0.0075  0.0045
                                            0.0915 -0.1048 -0.3806  0.3099  0.0058
                                            0.3266 -0.1937  0.0061  0.2216  0.0320
                                            0.0198  0.0442  0.1054  0.0321  0.2400
                                           -0.2385 -0.0106  0.0314  0.0119  0.0494
                                           -0.0353  0.0116  0.0145 -0.0208
   161. (0.00040) RY*( 5) C   4           s( 38.74%)p 0.75( 29.24%)d 0.80( 30.98%)
                                                  f 0.03(  1.04%)
                                            0.0000 -0.0054  0.6208  0.0217 -0.0387
                                           -0.0168  0.0433  0.0517  0.0893  0.0000
                                            0.0250  0.0841  0.0370 -0.0210 -0.5054
                                           -0.1173  0.0291  0.0656 -0.1511 -0.0698
                                           -0.2653  0.0578 -0.0370 -0.0950  0.0587
                                            0.0346 -0.3464  0.2264 -0.0860 -0.0853
                                            0.0543  0.0130  0.0295  0.0066  0.0327
                                           -0.0454  0.0068  0.0512 -0.0610
   162. (0.00021) RY*( 6) C   4           s(  2.49%)p17.20( 42.84%)d21.53( 53.63%)
                                                  f 0.42(  1.04%)
                                            0.0000 -0.0113  0.1218 -0.0790 -0.0609
                                           -0.0346 -0.3982  0.2094  0.0745  0.0052
                                            0.2488 -0.1878 -0.0386  0.0136  0.3119
                                           -0.1476  0.0366  0.0287  0.2289  0.0558
                                            0.3979  0.1591 -0.0539  0.0502  0.1457
                                           -0.0435 -0.4917  0.1325  0.0530  0.0346
                                            0.0558 -0.0353  0.0556  0.0561  0.0461
                                           -0.0357  0.0164  0.0054 -0.0210
   163. (0.00012) RY*( 7) C   4           s(  0.24%)p62.35( 14.91%)d99.99( 83.46%)
                                                  f 5.83(  1.39%)
                                            0.0000 -0.0027  0.0384 -0.0171 -0.0249
                                           -0.0094  0.1242  0.0267 -0.1616  0.0063
                                           -0.0275 -0.2348  0.0546 -0.0064 -0.0305
                                            0.1171 -0.1820 -0.1226 -0.1150 -0.1801
                                            0.2219  0.3842 -0.0486  0.1952  0.0931
                                            0.0211  0.1661  0.0653 -0.0281 -0.6907
                                            0.1234 -0.0509 -0.0186  0.0220 -0.0154
                                            0.0093 -0.0060  0.0032 -0.1128
   164. (0.00009) RY*( 8) C   4           s(  6.83%)p 3.66( 25.01%)d 9.13( 62.30%)
                                                  f 0.86(  5.86%)
   165. (0.00006) RY*( 9) C   4           s(  4.56%)p 4.28( 19.53%)d14.21( 64.79%)
                                                  f 2.44( 11.13%)
   166. (0.00004) RY*(10) C   4           s(  3.90%)p 9.73( 37.91%)d13.19( 51.40%)
                                                  f 1.74(  6.79%)
   167. (0.00001) RY*(11) C   4           s(  0.64%)p99.99( 78.12%)d32.91( 21.03%)
                                                  f 0.32(  0.21%)
   168. (0.00001) RY*(12) C   4           s(  0.21%)p99.99( 80.04%)d92.77( 19.24%)
                                                  f 2.50(  0.52%)
   169. (0.00001) RY*(13) C   4           s(  0.45%)p99.99( 71.57%)d61.23( 27.51%)
                                                  f 1.03(  0.46%)
   170. (0.00001) RY*(14) C   4           s(  0.65%)p 9.71(  6.27%)d99.99( 92.85%)
                                                  f 0.37(  0.24%)
   171. (0.00000) RY*(15) C   4           s(  0.17%)p14.62(  2.43%)d99.99( 97.35%)
                                                  f 0.32(  0.05%)
   172. (0.00001) RY*(16) C   4           s(  0.08%)p99.99( 85.74%)d99.99( 14.16%)
                                                  f 0.32(  0.02%)
   173. (0.00000) RY*(17) C   4           s( 98.95%)p 0.00(  0.13%)d 0.01(  0.86%)
                                                  f 0.00(  0.05%)
   174. (0.00000) RY*(18) C   4           s(  0.03%)p10.21(  0.31%)d99.99( 99.57%)
                                                  f 3.15(  0.09%)
   175. (0.00001) RY*(19) C   4           s(  0.13%)p99.99( 61.66%)d99.99( 37.82%)
                                                  f 3.09(  0.39%)
   176. (0.00001) RY*(20) C   4           s(  0.28%)p27.28(  7.61%)d99.99( 91.93%)
                                                  f 0.62(  0.17%)
   177. (0.00000) RY*(21) C   4           s(  0.02%)p22.84(  0.38%)d99.99( 99.60%)
                                                  f 0.18(  0.00%)
   178. (0.00001) RY*(22) C   4           s(  1.50%)p59.83( 89.93%)d 5.51(  8.29%)
                                                  f 0.19(  0.28%)
   179. (0.00001) RY*(23) C   4           s(  8.80%)p 0.83(  7.28%)d 9.50( 83.55%)
                                                  f 0.04(  0.38%)
   180. (0.00000) RY*(24) C   4           s(  0.04%)p17.68(  0.71%)d99.99( 99.23%)
                                                  f 0.56(  0.02%)
   181. (0.00001) RY*(25) C   4           s( 95.66%)p 0.01(  1.18%)d 0.03(  2.58%)
                                                  f 0.01(  0.58%)
   182. (0.00000) RY*(26) C   4           s(  2.53%)p 1.62(  4.10%)d36.91( 93.34%)
                                                  f 0.01(  0.04%)
   183. (0.00000) RY*(27) C   4           s(  0.32%)p 1.50(  0.47%)d99.99( 99.20%)
                                                  f 0.04(  0.01%)
   184. (0.00000) RY*(28) C   4           s(  0.01%)p 1.00(  0.30%)d 2.26(  0.67%)
                                                  f99.99( 99.02%)
   185. (0.00000) RY*(29) C   4           s(  0.01%)p 1.00(  1.27%)d 2.82(  3.59%)
                                                  f74.80( 95.13%)
   186. (0.00000) RY*(30) C   4           s(  0.04%)p18.01(  0.74%)d40.65(  1.68%)
                                                  f99.99( 97.53%)
   187. (0.00000) RY*(31) C   4           s(  0.07%)p16.92(  1.23%)d41.94(  3.05%)
                                                  f99.99( 95.65%)
   188. (0.00000) RY*(32) C   4           s(  0.18%)p 2.88(  0.53%)d 7.83(  1.44%)
                                                  f99.99( 97.85%)
   189. (0.00000) RY*(33) C   4           s(  0.03%)p96.50(  2.49%)d99.99(  8.41%)
                                                  f99.99( 89.07%)
   190. (0.00000) RY*(34) C   4           s(  0.01%)p 1.00(  1.27%)d 5.18(  6.55%)
                                                  f72.86( 92.18%)
   191. (0.00715) RY*( 1) C   5           s(  9.84%)p 8.79( 86.49%)d 0.36(  3.50%)
                                                  f 0.02(  0.18%)
                                            0.0000  0.0246  0.3117 -0.0250 -0.0045
                                            0.0108  0.0332  0.0115  0.0102  0.0405
                                            0.6939 -0.0415 -0.0300  0.0278  0.6136
                                           -0.0134 -0.0167 -0.0531  0.0097  0.0057
                                           -0.0434 -0.0550  0.0055 -0.0576 -0.0804
                                           -0.0050  0.0925 -0.0130  0.0064  0.0854
                                           -0.0341  0.0083 -0.0110  0.0002 -0.0259
                                            0.0195  0.0063  0.0091  0.0216
   192. (0.00270) RY*( 2) C   5           s(  3.16%)p19.90( 62.80%)d10.56( 33.32%)
                                                  f 0.23(  0.73%)
                                            0.0000  0.0295  0.1744  0.0116 -0.0117
                                           -0.0171 -0.7582 -0.0290 -0.0306 -0.0182
                                           -0.1339 -0.0431  0.0070 -0.0008  0.1711
                                           -0.0090  0.0397  0.3615  0.0434 -0.0155
                                            0.3122  0.1312 -0.0067 -0.1029 -0.0043
                                            0.0072  0.1231  0.0969  0.0122 -0.2179
                                           -0.0534  0.0004  0.0261 -0.0387  0.0239
                                           -0.0083 -0.0607  0.0277 -0.0009
   193. (0.00197) RY*( 3) C   5           s(  1.29%)p16.43( 21.12%)d59.76( 76.84%)
                                                  f 0.58(  0.75%)
                                            0.0000 -0.0042  0.1129 -0.0090 -0.0039
                                           -0.0217  0.4267 -0.0568  0.0113  0.0192
                                            0.0274 -0.0758  0.0077 -0.0036 -0.0383
                                            0.1220 -0.0451  0.3795  0.0852 -0.0305
                                            0.7084  0.0360  0.0173  0.1916 -0.0777
                                            0.0049 -0.0437 -0.2209  0.0290  0.0882
                                           -0.1016  0.0185 -0.0316 -0.0362  0.0158
                                            0.0230 -0.0645  0.0096 -0.0129
   194. (0.00151) RY*( 4) C   5           s(  3.85%)p 4.08( 15.69%)d20.69( 79.63%)
                                                  f 0.22(  0.83%)
                                            0.0000 -0.0049  0.1952  0.0126 -0.0136
                                           -0.0061  0.3059 -0.0075  0.0269 -0.0096
                                            0.1089  0.1678 -0.1332  0.0340 -0.0414
                                           -0.0070 -0.0416  0.2613  0.0187  0.0098
                                           -0.1068  0.1777 -0.0256 -0.0545  0.2207
                                           -0.0174 -0.2674  0.4447 -0.0228 -0.5988
                                            0.0562 -0.0209  0.0801  0.0171  0.0231
                                           -0.0026 -0.0182 -0.0264 -0.0037
   195. (0.00059) RY*( 5) C   5           s( 21.43%)p 2.12( 45.49%)d 1.53( 32.84%)
                                                  f 0.01(  0.24%)
                                            0.0000  0.0042  0.4606 -0.0400 -0.0227
                                           -0.0204  0.1430  0.0311  0.0560  0.0254
                                           -0.5612  0.0189 -0.0400  0.0014  0.3304
                                            0.0380 -0.0424 -0.3351  0.1962 -0.0199
                                            0.0504 -0.0981  0.0166 -0.0168 -0.3630
                                           -0.0147 -0.0840  0.1160  0.0224 -0.0617
                                            0.0860 -0.0174 -0.0007 -0.0060  0.0143
                                           -0.0237  0.0181 -0.0349  0.0078
   196. (0.00043) RY*( 6) C   5           s( 13.44%)p 1.77( 23.73%)d 4.58( 61.53%)
                                                  f 0.10(  1.31%)
                                            0.0000  0.0085  0.3631 -0.0186  0.0459
                                           -0.0032 -0.2645 -0.0551  0.1015  0.0056
                                            0.1331  0.0512 -0.1744  0.0323 -0.2928
                                            0.0421 -0.1210 -0.0199 -0.1616  0.0059
                                           -0.0715  0.0519 -0.0551  0.2180 -0.1129
                                           -0.0390 -0.6097  0.0546  0.0019  0.3367
                                           -0.1651  0.0272 -0.0736 -0.0298 -0.0008
                                            0.0674 -0.0324  0.0052  0.0337
   197. (0.00030) RY*( 7) C   5           s( 27.49%)p 0.33(  9.10%)d 2.22( 61.12%)
                                                  f 0.08(  2.28%)
                                            0.0000 -0.0108  0.5193  0.0402 -0.0595
                                           -0.0176  0.0706 -0.1841  0.0303 -0.0078
                                           -0.1192 -0.0593 -0.0169  0.0117 -0.1327
                                           -0.0695  0.1015 -0.0696 -0.2058 -0.0129
                                           -0.0269  0.1389  0.0380  0.1721  0.5136
                                            0.0099  0.4375  0.0561 -0.0539  0.2177
                                            0.0357  0.0522  0.0616  0.0549 -0.0331
                                           -0.0407  0.1108 -0.0199 -0.0246
   198. (0.00019) RY*( 8) C   5           s(  4.65%)p 9.30( 43.23%)d10.99( 51.10%)
                                                  f 0.22(  1.03%)
                                            0.0000 -0.0044  0.2098 -0.0464 -0.0171
                                            0.0013 -0.0912  0.0163 -0.1186 -0.0017
                                            0.3288 -0.0326  0.1444  0.0069 -0.5210
                                           -0.0637  0.0638 -0.1851  0.5418  0.0339
                                            0.0922 -0.0664  0.0414  0.0491 -0.2316
                                           -0.0288  0.2044  0.1292  0.0397 -0.0947
                                            0.1985 -0.0460  0.0312  0.0078  0.0539
                                           -0.0447  0.0421 -0.0024  0.0507
   199. (0.00012) RY*( 9) C   5           s( 13.71%)p 0.43(  5.93%)d 5.84( 80.00%)
                                                  f 0.03(  0.36%)
                                            0.0000 -0.0044  0.3502 -0.1168 -0.0272
                                           -0.0125  0.0161  0.0656 -0.1472 -0.0092
                                           -0.0160 -0.0134  0.0481 -0.0042 -0.1658
                                            0.0238  0.0450  0.0852 -0.0508 -0.0182
                                           -0.1874 -0.1451 -0.0096 -0.3843  0.0698
                                            0.0432 -0.1119 -0.6969 -0.0371 -0.2800
                                           -0.0343  0.0029  0.0048  0.0263 -0.0110
                                            0.0244 -0.0231  0.0368 -0.0161
   200. (0.00007) RY*(10) C   5           s(  0.69%)p60.06( 41.55%)d81.13( 56.12%)
                                                  f 2.38(  1.65%)
   201. (0.00004) RY*(11) C   5           s(  5.55%)p 1.10(  6.11%)d15.73( 87.30%)
                                                  f 0.19(  1.04%)
   202. (0.00004) RY*(12) C   5           s(  6.20%)p 2.31( 14.34%)d12.41( 76.96%)
                                                  f 0.40(  2.49%)
   203. (0.00002) RY*(13) C   5           s(  8.09%)p 3.41( 27.59%)d 7.75( 62.75%)
                                                  f 0.19(  1.57%)
   204. (0.00003) RY*(14) C   5           s( 12.02%)p 3.12( 37.51%)d 4.04( 48.60%)
                                                  f 0.16(  1.88%)
   205. (0.00000) RY*(15) C   5           s(  0.34%)p 0.97(  0.33%)d99.99( 99.31%)
                                                  f 0.06(  0.02%)
   206. (0.00000) RY*(16) C   5           s( 94.86%)p 0.01(  0.74%)d 0.05(  4.36%)
                                                  f 0.00(  0.03%)
   207. (0.00000) RY*(17) C   5           s(  1.33%)p65.85( 87.41%)d 8.39( 11.14%)
                                                  f 0.09(  0.12%)
   208. (0.00000) RY*(18) C   5           s(  0.05%)p 3.86(  0.19%)d99.99( 99.71%)
                                                  f 0.88(  0.04%)
   209. (0.00000) RY*(19) C   5           s(  0.80%)p99.99( 90.21%)d11.21(  8.96%)
                                                  f 0.05(  0.04%)
   210. (0.00000) RY*(20) C   5           s( 58.84%)p 0.01(  0.68%)d 0.66( 38.91%)
                                                  f 0.03(  1.57%)
   211. (0.00000) RY*(21) C   5           s(  0.14%)p 2.36(  0.34%)d99.99( 99.50%)
                                                  f 0.10(  0.01%)
   212. (0.00000) RY*(22) C   5           s(  0.02%)p99.99( 97.17%)d99.99(  2.79%)
                                                  f 0.50(  0.01%)
   213. (0.00001) RY*(23) C   5           s(  4.32%)p11.33( 48.94%)d10.61( 45.86%)
                                                  f 0.21(  0.89%)
   214. (0.00000) RY*(24) C   5           s(  0.03%)p 2.35(  0.06%)d99.99( 99.90%)
                                                  f 0.45(  0.01%)
   215. (0.00001) RY*(25) C   5           s(  3.28%)p19.31( 63.32%)d10.08( 33.07%)
                                                  f 0.10(  0.33%)
   216. (0.00000) RY*(26) C   5           s(  3.30%)p20.53( 67.80%)d 8.58( 28.34%)
                                                  f 0.17(  0.55%)
   217. (0.00000) RY*(27) C   5           s(  0.11%)p 1.17(  0.13%)d99.99( 99.76%)
                                                  f 0.02(  0.00%)
   218. (0.00000) RY*(28) C   5           s(  0.06%)p 3.66(  0.23%)d41.36(  2.65%)
                                                  f99.99( 97.05%)
   219. (0.00000) RY*(29) C   5           s(  0.02%)p 6.30(  0.15%)d38.45(  0.94%)
                                                  f99.99( 98.88%)
   220. (0.00000) RY*(30) C   5           s(  0.02%)p33.19(  0.58%)d99.99(  2.37%)
                                                  f99.99( 97.04%)
   221. (0.00000) RY*(31) C   5           s(  0.12%)p 4.95(  0.59%)d12.12(  1.43%)
                                                  f99.99( 97.86%)
   222. (0.00000) RY*(32) C   5           s(  0.84%)p 0.54(  0.46%)d 5.29(  4.45%)
                                                  f99.99( 94.25%)
   223. (0.00000) RY*(33) C   5           s(  0.02%)p13.00(  0.27%)d94.95(  1.95%)
                                                  f99.99( 97.77%)
   224. (0.00000) RY*(34) C   5           s(  0.09%)p 2.38(  0.22%)d27.96(  2.54%)
                                                  f99.99( 97.15%)
   225. (0.00159) RY*( 1) O   6           s(  0.87%)p99.99( 94.70%)d 5.11(  4.42%)
                                                  f 0.02(  0.02%)
                                            0.0000  0.0087  0.0742  0.0550 -0.0071
                                            0.0074 -0.7844 -0.0602  0.0284  0.0217
                                           -0.3635 -0.0275 -0.0013 -0.0006  0.4374
                                            0.0494 -0.0049  0.0106 -0.0839 -0.0185
                                            0.0802 -0.1023 -0.0139  0.1225 -0.0321
                                            0.0008 -0.0017  0.0234  0.0066 -0.0307
                                            0.0440  0.0114  0.0096  0.0019 -0.0017
                                            0.0044 -0.0028  0.0060 -0.0010
   226. (0.00114) RY*( 2) O   6           s(  5.35%)p16.41( 87.84%)d 1.24(  6.63%)
                                                  f 0.03(  0.18%)
                                            0.0000  0.0140  0.2304  0.0153 -0.0008
                                            0.0003  0.5582  0.0176 -0.0228  0.0210
                                           -0.5998  0.0144 -0.0269 -0.0039  0.4518
                                           -0.0186  0.0168 -0.1189  0.0884  0.0143
                                            0.0508  0.0555  0.0118  0.1118 -0.0590
                                            0.0043  0.1292 -0.0480  0.0148 -0.0176
                                            0.0512  0.0150  0.0257 -0.0086  0.0145
                                            0.0192  0.0087 -0.0159  0.0120
   227. (0.00029) RY*( 3) O   6           s( 23.19%)p 2.81( 65.10%)d 0.47( 11.01%)
                                                  f 0.03(  0.70%)
                                            0.0000  0.0006  0.4690 -0.1093 -0.0006
                                           -0.0088 -0.1221 -0.0561  0.0297 -0.0043
                                           -0.4351 -0.2227 -0.0387 -0.0146 -0.6215
                                           -0.0314  0.0646  0.0675 -0.0174 -0.0058
                                           -0.1732  0.0035  0.0013  0.0395 -0.0450
                                           -0.0070 -0.0399 -0.1968 -0.0027  0.0414
                                           -0.1712 -0.0155 -0.0150  0.0085 -0.0548
                                            0.0478  0.0181 -0.0204  0.0263
   228. (0.00012) RY*( 4) O   6           s( 21.20%)p 1.42( 30.01%)d 2.27( 48.12%)
                                                  f 0.03(  0.67%)
                                            0.0000 -0.0138  0.4592 -0.0296  0.0068
                                            0.0081  0.0666 -0.0545 -0.0327  0.0353
                                            0.2926  0.0455  0.0119  0.0086  0.0863
                                            0.4387  0.0501 -0.1012 -0.0099  0.0091
                                            0.2779  0.0116 -0.0016  0.3328 -0.1254
                                           -0.0038 -0.5139  0.0099 -0.0068 -0.0055
                                           -0.0444 -0.0257  0.0230 -0.0142 -0.0164
                                            0.0287 -0.0297  0.0594 -0.0215
   229. (0.00007) RY*( 5) O   6           s( 33.08%)p 0.81( 26.79%)d 1.17( 38.78%)
                                                  f 0.04(  1.35%)
   230. (0.00008) RY*( 6) O   6           s(  6.19%)p 8.65( 53.52%)d 6.22( 38.46%)
                                                  f 0.30(  1.83%)
   231. (0.00005) RY*( 7) O   6           s(  2.30%)p12.18( 27.96%)d28.18( 64.68%)
                                                  f 2.21(  5.07%)
   232. (0.00006) RY*( 8) O   6           s(  8.84%)p 0.49(  4.30%)d 9.22( 81.51%)
                                                  f 0.60(  5.34%)
   233. (0.00006) RY*( 9) O   6           s(  0.28%)p99.99( 47.03%)d99.99( 50.94%)
                                                  f 6.30(  1.75%)
   234. (0.00003) RY*(10) O   6           s(  1.53%)p42.88( 65.57%)d18.43( 28.19%)
                                                  f 3.08(  4.72%)
   235. (0.00002) RY*(11) O   6           s(  3.72%)p 7.98( 29.72%)d16.66( 62.05%)
                                                  f 1.21(  4.50%)
   236. (0.00001) RY*(12) O   6           s(  2.87%)p 5.41( 15.49%)d24.79( 71.04%)
                                                  f 3.70( 10.60%)
   237. (0.00000) RY*(13) O   6           s( 99.78%)p 0.00(  0.08%)d 0.00(  0.14%)
                                                  f 0.00(  0.00%)
   238. (0.00000) RY*(14) O   6           s(  0.98%)p10.60( 10.36%)d90.55( 88.55%)
                                                  f 0.12(  0.11%)
   239. (0.00000) RY*(15) O   6           s(  0.02%)p11.15(  0.21%)d99.99( 99.72%)
                                                  f 2.69(  0.05%)
   240. (0.00000) RY*(16) O   6           s(  0.16%)p99.99( 90.53%)d46.91(  7.66%)
                                                  f10.03(  1.64%)
   241. (0.00000) RY*(17) O   6           s(  0.30%)p16.77(  5.05%)d99.99( 94.58%)
                                                  f 0.22(  0.07%)
   242. (0.00000) RY*(18) O   6           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
                                                  f 0.01(  0.00%)
   243. (0.00000) RY*(19) O   6           s(  0.33%)p99.99( 98.70%)d 2.77(  0.92%)
                                                  f 0.15(  0.05%)
   244. (0.00000) RY*(20) O   6           s(  0.42%)p48.83( 20.41%)d99.99( 78.74%)
                                                  f 1.03(  0.43%)
   245. (0.00000) RY*(21) O   6           s(  0.00%)p 1.00(  1.10%)d89.67( 98.79%)
                                                  f 0.10(  0.11%)
   246. (0.00001) RY*(22) O   6           s( 84.03%)p 0.05(  4.37%)d 0.14( 11.49%)
                                                  f 0.00(  0.11%)
   247. (0.00000) RY*(23) O   6           s(  3.23%)p 4.10( 13.22%)d25.74( 83.07%)
                                                  f 0.15(  0.48%)
   248. (0.00000) RY*(24) O   6           s(  0.01%)p 1.00(  0.50%)d99.99( 99.46%)
                                                  f 0.07(  0.03%)
   249. (0.00000) RY*(25) O   6           s(  0.46%)p99.99( 88.14%)d21.07(  9.72%)
                                                  f 3.64(  1.68%)
   250. (0.00000) RY*(26) O   6           s(  0.15%)p75.02( 11.20%)d99.99( 88.50%)
                                                  f 0.98(  0.15%)
   251. (0.00000) RY*(27) O   6           s(  0.00%)p 1.00(  0.51%)d99.99( 99.46%)
                                                  f 0.05(  0.02%)
   252. (0.00000) RY*(28) O   6           s(  0.03%)p 6.44(  0.19%)d15.50(  0.46%)
                                                  f99.99( 99.32%)
   253. (0.00000) RY*(29) O   6           s(  0.02%)p27.75(  0.49%)d73.60(  1.31%)
                                                  f99.99( 98.18%)
   254. (0.00000) RY*(30) O   6           s(  0.04%)p30.12(  1.19%)d99.99(  5.70%)
                                                  f99.99( 93.07%)
   255. (0.00000) RY*(31) O   6           s(  0.18%)p 8.46(  1.50%)d78.42( 13.88%)
                                                  f99.99( 84.45%)
   256. (0.00000) RY*(32) O   6           s(  0.44%)p 2.26(  1.00%)d 8.15(  3.62%)
                                                  f99.99( 94.93%)
   257. (0.00000) RY*(33) O   6           s(  0.01%)p 1.00(  1.60%)d 0.68(  1.09%)
                                                  f60.83( 97.30%)
   258. (0.00000) RY*(34) O   6           s(  0.05%)p48.72(  2.55%)d99.99(  6.35%)
                                                  f99.99( 91.06%)
   259. (0.00136) RY*( 1) N   7           s(  8.78%)p 9.38( 82.33%)d 0.98(  8.59%)
                                                  f 0.03(  0.30%)
                                            0.0000 -0.0117  0.2947  0.0283 -0.0019
                                            0.0043 -0.4420  0.0238  0.0509 -0.0105
                                            0.6977 -0.0523  0.0395 -0.0092  0.3645
                                           -0.0224  0.0119  0.1898 -0.0527  0.0272
                                            0.0108 -0.0300 -0.0192  0.0920 -0.0988
                                           -0.0163 -0.0437  0.1381  0.0445  0.0265
                                           -0.0527 -0.0073 -0.0065  0.0135  0.0105
                                           -0.0264  0.0247 -0.0337 -0.0134
   260. (0.00122) RY*( 2) N   7           s(  0.15%)p99.99( 89.20%)d70.39( 10.42%)
                                                  f 1.55(  0.23%)
                                            0.0000 -0.0022  0.0195  0.0331  0.0003
                                            0.0034  0.1367  0.0287  0.0025  0.0016
                                           -0.3528  0.0237 -0.0016 -0.0115  0.8635
                                            0.0396 -0.0097 -0.1382  0.0128 -0.0120
                                            0.1919 -0.0811  0.0237  0.0702 -0.0779
                                           -0.0017  0.0743  0.0026  0.0116 -0.1516
                                           -0.0201 -0.0281 -0.0198  0.0199  0.0031
                                           -0.0028  0.0321  0.0213  0.0022
   261. (0.00029) RY*( 3) N   7           s( 58.02%)p 0.26( 14.81%)d 0.43( 24.96%)
                                                  f 0.04(  2.21%)
                                            0.0000 -0.0031  0.7607 -0.0352 -0.0184
                                            0.0100 -0.0802 -0.0268  0.2441  0.0076
                                           -0.2465 -0.0462  0.0575 -0.0036 -0.1202
                                            0.0029 -0.0232 -0.2552  0.0691  0.0274
                                           -0.2465  0.0543  0.0271  0.2700  0.0114
                                            0.0461  0.1312 -0.1448  0.0204 -0.0154
                                            0.0141 -0.0165  0.0279  0.0717  0.0579
                                           -0.0042 -0.0511  0.0455 -0.0901
   262. (0.00027) RY*( 4) N   7           s(  1.01%)p31.18( 31.49%)d66.02( 66.68%)
                                                  f 0.81(  0.82%)
                                            0.0000 -0.0115  0.0944  0.0312 -0.0093
                                            0.0133  0.4672 -0.0437 -0.0204 -0.0131
                                            0.2886 -0.0226 -0.0402 -0.0084  0.0822
                                            0.0194 -0.0364  0.0842  0.1167  0.0204
                                           -0.4287  0.0676 -0.0116 -0.3525 -0.0567
                                           -0.0391  0.4564  0.0411  0.0054 -0.3424
                                            0.0277 -0.0096  0.0130 -0.0511 -0.0293
                                            0.0317 -0.0390  0.0095  0.0443
   263. (0.00018) RY*( 5) N   7           s(  7.22%)p 1.59( 11.49%)d11.22( 80.96%)
                                                  f 0.05(  0.33%)
                                            0.0000  0.0155  0.2666  0.0288  0.0037
                                           -0.0218 -0.2604 -0.0518 -0.0267 -0.0188
                                           -0.1651  0.0294 -0.0360 -0.0191 -0.1111
                                           -0.0278  0.0046  0.2106  0.0443  0.0423
                                            0.5682  0.1147  0.0698 -0.4934  0.1613
                                           -0.0296  0.3620 -0.0083  0.0355 -0.0921
                                           -0.0865 -0.0441  0.0236  0.0134 -0.0035
                                            0.0128  0.0026 -0.0166  0.0463
   264. (0.00013) RY*( 6) N   7           s(  1.60%)p 8.82( 14.09%)d51.89( 82.90%)
                                                  f 0.89(  1.41%)
                                            0.0000 -0.0024  0.0908  0.0876  0.0059
                                           -0.0168 -0.2140  0.0342 -0.0371 -0.0265
                                           -0.2939  0.0642 -0.0172  0.0062  0.0009
                                           -0.0189 -0.0208  0.5587  0.1610  0.0558
                                           -0.2688 -0.2384 -0.0328 -0.0931 -0.0461
                                           -0.0275 -0.3761 -0.0748 -0.0360 -0.4124
                                            0.1648  0.0222 -0.0220 -0.0926 -0.0109
                                            0.0059  0.0511  0.0004 -0.0481
   265. (0.00008) RY*( 7) N   7           s(  6.57%)p 4.37( 28.67%)d 9.36( 61.42%)
                                                  f 0.51(  3.34%)
   266. (0.00005) RY*( 8) N   7           s(  4.28%)p 6.82( 29.16%)d15.10( 64.59%)
                                                  f 0.46(  1.97%)
   267. (0.00003) RY*( 9) N   7           s( 11.07%)p 0.87(  9.68%)d 5.77( 63.86%)
                                                  f 1.39( 15.39%)
   268. (0.00002) RY*(10) N   7           s(  9.69%)p 0.58(  5.66%)d 5.52( 53.51%)
                                                  f 3.21( 31.14%)
   269. (0.00001) RY*(11) N   7           s(  0.69%)p99.99( 93.23%)d 8.52(  5.91%)
                                                  f 0.24(  0.17%)
   270. (0.00000) RY*(12) N   7           s(  0.14%)p99.99( 95.85%)d26.37(  3.58%)
                                                  f 3.21(  0.44%)
   271. (0.00000) RY*(13) N   7           s(  0.71%)p99.99( 94.39%)d 6.62(  4.73%)
                                                  f 0.23(  0.16%)
   272. (0.00000) RY*(14) N   7           s(  3.86%)p 1.00(  3.86%)d23.74( 91.67%)
                                                  f 0.16(  0.61%)
   273. (0.00000) RY*(15) N   7           s(  0.45%)p 1.67(  0.76%)d99.99( 97.93%)
                                                  f 1.89(  0.86%)
   274. (0.00000) RY*(16) N   7           s(  7.41%)p11.87( 87.93%)d 0.63(  4.63%)
                                                  f 0.00(  0.03%)
   275. (0.00000) RY*(17) N   7           s(  2.64%)p 1.12(  2.95%)d35.60( 93.82%)
                                                  f 0.23(  0.60%)
   276. (0.00000) RY*(18) N   7           s(  0.17%)p 0.90(  0.16%)d99.99( 99.53%)
                                                  f 0.77(  0.13%)
   277. (0.00000) RY*(19) N   7           s( 99.57%)p 0.00(  0.02%)d 0.00(  0.38%)
                                                  f 0.00(  0.03%)
   278. (0.00000) RY*(20) N   7           s(  0.34%)p10.01(  3.39%)d99.99( 96.14%)
                                                  f 0.41(  0.14%)
   279. (0.00000) RY*(21) N   7           s(  0.49%)p 0.55(  0.27%)d99.99( 99.11%)
                                                  f 0.25(  0.12%)
   280. (0.00000) RY*(22) N   7           s(  0.13%)p99.99( 97.47%)d17.38(  2.30%)
                                                  f 0.71(  0.09%)
   281. (0.00000) RY*(23) N   7           s(  1.07%)p87.66( 94.14%)d 4.01(  4.31%)
                                                  f 0.45(  0.48%)
   282. (0.00000) RY*(24) N   7           s(  0.36%)p 2.23(  0.80%)d99.99( 98.73%)
                                                  f 0.32(  0.11%)
   283. (0.00000) RY*(25) N   7           s( 69.65%)p 0.01(  0.58%)d 0.41( 28.58%)
                                                  f 0.02(  1.19%)
   284. (0.00000) RY*(26) N   7           s(  1.31%)p 0.73(  0.96%)d74.13( 97.02%)
                                                  f 0.54(  0.71%)
   285. (0.00000) RY*(27) N   7           s(  0.31%)p 0.84(  0.26%)d99.99( 99.42%)
                                                  f 0.06(  0.02%)
   286. (0.00000) RY*(28) N   7           s(  0.49%)p 3.38(  1.66%)d24.22( 11.93%)
                                                  f99.99( 85.92%)
   287. (0.00000) RY*(29) N   7           s(  0.38%)p 1.22(  0.46%)d11.75(  4.47%)
                                                  f99.99( 94.69%)
   288. (0.00000) RY*(30) N   7           s(  0.19%)p 1.56(  0.29%)d15.01(  2.83%)
                                                  f99.99( 96.69%)
   289. (0.00000) RY*(31) N   7           s(  0.15%)p 7.16(  1.05%)d35.65(  5.22%)
                                                  f99.99( 93.59%)
   290. (0.00000) RY*(32) N   7           s(  0.09%)p10.04(  0.89%)d88.33(  7.85%)
                                                  f99.99( 91.17%)
   291. (0.00000) RY*(33) N   7           s(  0.91%)p 1.07(  0.97%)d 5.95(  5.43%)
                                                  f99.99( 92.69%)
   292. (0.00000) RY*(34) N   7           s(  0.27%)p 5.20(  1.42%)d59.00( 16.15%)
                                                  f99.99( 82.15%)
   293. (0.00043) RY*( 1) H   8           s( 75.29%)p 0.32( 24.18%)d 0.01(  0.52%)
                                            0.0045  0.8667  0.0225 -0.0350 -0.1380
                                           -0.2279  0.0173 -0.3729 -0.1617 -0.0261
                                           -0.0669  0.0087  0.0106 -0.0523  0.0194
                                           -0.0192  0.0415 -0.0047
   294. (0.00021) RY*( 2) H   8           s(  4.11%)p22.78( 93.74%)d 0.52(  2.15%)
                                           -0.0018 -0.0668 -0.0865  0.1709 -0.0763
                                            0.1185 -0.0538 -0.0994  0.0875 -0.0282
                                           -0.9445 -0.0114 -0.0635  0.0260  0.0572
                                            0.0263 -0.0632 -0.1133
   295. (0.00019) RY*( 3) H   8           s(  9.97%)p 8.82( 87.94%)d 0.21(  2.09%)
                                           -0.0005 -0.1354  0.2407 -0.1531 -0.9038
                                            0.0225 -0.0228  0.0212 -0.0048 -0.0208
                                            0.0233 -0.2450  0.0047  0.0872 -0.0491
                                           -0.0492  0.0602  0.0698
   296. (0.00008) RY*( 4) H   8           s( 24.77%)p 2.61( 64.53%)d 0.43( 10.70%)
   297. (0.00004) RY*( 5) H   8           s( 11.95%)p 6.96( 83.24%)d 0.40(  4.80%)
   298. (0.00005) RY*( 6) H   8           s(  9.77%)p 8.78( 85.81%)d 0.45(  4.42%)
   299. (0.00001) RY*( 7) H   8           s( 79.66%)p 0.25( 19.72%)d 0.01(  0.63%)
   300. (0.00000) RY*( 8) H   8           s( 67.58%)p 0.47( 31.97%)d 0.01(  0.45%)
   301. (0.00000) RY*( 9) H   8           s(  0.03%)p99.99( 99.96%)d 0.10(  0.00%)
   302. (0.00000) RY*(10) H   8           s(  0.31%)p99.99( 99.60%)d 0.29(  0.09%)
   303. (0.00001) RY*(11) H   8           s( 12.40%)p 7.05( 87.36%)d 0.02(  0.24%)
   304. (0.00000) RY*(12) H   8           s(  0.06%)p99.99( 99.93%)d 0.04(  0.00%)
   305. (0.00001) RY*(13) H   8           s(  0.37%)p13.01(  4.83%)d99.99( 94.80%)
   306. (0.00001) RY*(14) H   8           s(  0.12%)p12.58(  1.52%)d99.99( 98.36%)
   307. (0.00000) RY*(15) H   8           s(  0.84%)p 2.95(  2.49%)d99.99( 96.67%)
   308. (0.00000) RY*(16) H   8           s(  1.80%)p 4.11(  7.41%)d50.32( 90.78%)
   309. (0.00000) RY*(17) H   8           s(  1.02%)p 5.58(  5.69%)d91.56( 93.29%)
   310. (0.00029) RY*( 1) H   9           s( 59.23%)p 0.67( 39.72%)d 0.02(  1.05%)
                                            0.0032  0.7671  0.0618 -0.0042  0.5036
                                            0.0950 -0.0112  0.1860  0.1102  0.0286
                                           -0.2899  0.0518 -0.0141  0.0759  0.0070
                                           -0.0482  0.0479 -0.0078
   311. (0.00016) RY*( 2) H   9           s( 14.72%)p 5.61( 82.53%)d 0.19(  2.75%)
                                            0.0037  0.2955 -0.2170 -0.1127 -0.2296
                                           -0.1216  0.0251  0.4087  0.3525  0.0030
                                            0.6814  0.0381 -0.0106 -0.0065 -0.0414
                                            0.1397  0.0445  0.0654
   312. (0.00009) RY*( 3) H   9           s(  7.95%)p11.33( 90.04%)d 0.25(  2.01%)
   313. (0.00008) RY*( 4) H   9           s( 20.03%)p 3.79( 75.89%)d 0.20(  4.08%)
   314. (0.00005) RY*( 5) H   9           s(  4.81%)p17.62( 84.72%)d 2.18( 10.47%)
   315. (0.00003) RY*( 6) H   9           s( 22.06%)p 2.83( 62.44%)d 0.70( 15.50%)
   316. (0.00001) RY*( 7) H   9           s( 68.55%)p 0.45( 30.94%)d 0.01(  0.51%)
   317. (0.00001) RY*( 8) H   9           s(  4.44%)p21.50( 95.50%)d 0.01(  0.06%)
   318. (0.00000) RY*( 9) H   9           s(  0.41%)p99.99( 99.11%)d 1.15(  0.47%)
   319. (0.00001) RY*(10) H   9           s( 91.28%)p 0.09(  8.45%)d 0.00(  0.27%)
   320. (0.00000) RY*(11) H   9           s(  0.29%)p99.99( 99.60%)d 0.38(  0.11%)
   321. (0.00000) RY*(12) H   9           s(  0.15%)p99.99( 99.71%)d 0.95(  0.14%)
   322. (0.00000) RY*(13) H   9           s(  0.46%)p21.51(  9.90%)d99.99( 89.64%)
   323. (0.00000) RY*(14) H   9           s(  0.44%)p 4.60(  2.01%)d99.99( 97.55%)
   324. (0.00000) RY*(15) H   9           s(  3.20%)p 3.79( 12.14%)d26.41( 84.65%)
   325. (0.00000) RY*(16) H   9           s(  0.58%)p 2.30(  1.33%)d99.99( 98.09%)
   326. (0.00000) RY*(17) H   9           s(  1.45%)p 4.07(  5.92%)d63.74( 92.63%)
   327. (0.00039) RY*( 1) H  10           s(  3.58%)p26.57( 95.03%)d 0.39(  1.39%)
                                           -0.0045  0.1886 -0.0035  0.0126 -0.8209
                                            0.0360 -0.0846 -0.4358  0.0351 -0.0335
                                           -0.2712  0.0405 -0.0224 -0.0543  0.0544
                                           -0.0002  0.0854  0.0265
   328. (0.00026) RY*( 2) H  10           s( 25.27%)p 2.92( 73.76%)d 0.04(  0.96%)
                                           -0.0005  0.4953  0.0846 -0.0146  0.1408
                                            0.3939 -0.0184 -0.0182 -0.3422  0.0309
                                           -0.1430 -0.6506 -0.0126  0.0052  0.0488
                                            0.0304 -0.0539  0.0583
   329. (0.00021) RY*( 3) H  10           s( 67.70%)p 0.47( 31.85%)d 0.01(  0.45%)
                                            0.0012  0.8221 -0.0341 -0.0034  0.1079
                                           -0.3845  0.0002  0.1538  0.0870  0.0297
                                            0.0031  0.3551 -0.0296  0.0162 -0.0539
                                            0.0004  0.0288 -0.0223
   330. (0.00013) RY*( 4) H  10           s( 10.59%)p 8.29( 87.73%)d 0.16(  1.68%)
                                           -0.0319  0.0450  0.3163  0.0530  0.1555
                                           -0.0625  0.0760 -0.6258 -0.3973 -0.0238
                                            0.5060  0.1825  0.0636 -0.0871 -0.0703
                                            0.0022 -0.0314  0.0572
   331. (0.00005) RY*( 5) H  10           s(  2.38%)p39.45( 94.05%)d 1.49(  3.56%)
   332. (0.00003) RY*( 6) H  10           s(  8.65%)p 9.72( 84.06%)d 0.84(  7.30%)
   333. (0.00002) RY*( 7) H  10           s(  2.37%)p39.10( 92.75%)d 2.06(  4.88%)
   334. (0.00002) RY*( 8) H  10           s( 77.28%)p 0.27( 20.95%)d 0.02(  1.77%)
   335. (0.00000) RY*( 9) H  10           s(  0.19%)p99.99( 99.76%)d 0.28(  0.05%)
   336. (0.00000) RY*(10) H  10           s( 96.67%)p 0.03(  3.04%)d 0.00(  0.29%)
   337. (0.00000) RY*(11) H  10           s(  0.28%)p99.99( 99.67%)d 0.19(  0.05%)
   338. (0.00000) RY*(12) H  10           s(  0.09%)p99.99( 99.89%)d 0.23(  0.02%)
   339. (0.00000) RY*(13) H  10           s(  1.21%)p 1.45(  1.75%)d80.47( 97.04%)
   340. (0.00000) RY*(14) H  10           s(  3.11%)p 2.28(  7.10%)d28.91( 89.80%)
   341. (0.00000) RY*(15) H  10           s(  0.06%)p19.50(  1.13%)d99.99( 98.81%)
   342. (0.00000) RY*(16) H  10           s(  0.36%)p 9.81(  3.49%)d99.99( 96.16%)
   343. (0.00000) RY*(17) H  10           s(  0.40%)p 9.40(  3.81%)d99.99( 95.79%)
   344. (0.00035) RY*( 1) H  11           s(  3.40%)p28.29( 96.09%)d 0.15(  0.51%)
                                           -0.0015  0.1782  0.0207  0.0423 -0.9305
                                            0.1315 -0.0910 -0.2455 -0.0587  0.0032
                                            0.0745  0.0025  0.0125 -0.0486 -0.0443
                                           -0.0062  0.0238  0.0144
   345. (0.00024) RY*( 2) H  11           s( 67.01%)p 0.48( 32.41%)d 0.01(  0.57%)
                                            0.0014  0.8181  0.0259 -0.0151  0.0251
                                           -0.2434 -0.0116  0.2746  0.3049  0.0448
                                           -0.0877 -0.2924  0.0238 -0.0455  0.0373
                                            0.0086  0.0335 -0.0330
   346. (0.00022) RY*( 3) H  11           s( 20.46%)p 3.85( 78.73%)d 0.04(  0.81%)
                                            0.0112  0.4464 -0.0689 -0.0227  0.1519
                                            0.1310 -0.0419  0.0550 -0.4355  0.0185
                                            0.4310  0.6037  0.0441  0.0769 -0.0273
                                           -0.0202 -0.0313  0.0074
   347. (0.00011) RY*( 4) H  11           s( 20.09%)p 3.85( 77.27%)d 0.13(  2.64%)
                                           -0.0257  0.1927  0.3975  0.0715  0.1171
                                           -0.2493  0.0389 -0.4463 -0.4752 -0.0262
                                           -0.5134  0.0031 -0.0780 -0.0570  0.0118
                                           -0.0817 -0.1010  0.0786
   348. (0.00005) RY*( 5) H  11           s( 46.06%)p 1.14( 52.60%)d 0.03(  1.35%)
   349. (0.00005) RY*( 6) H  11           s(  7.74%)p11.78( 91.17%)d 0.14(  1.09%)
   350. (0.00002) RY*( 7) H  11           s(  5.22%)p17.90( 93.35%)d 0.27(  1.43%)
   351. (0.00001) RY*( 8) H  11           s( 30.86%)p 2.24( 69.09%)d 0.00(  0.06%)
   352. (0.00000) RY*( 9) H  11           s(  0.15%)p99.99( 99.81%)d 0.32(  0.05%)
   353. (0.00000) RY*(10) H  11           s(  0.10%)p99.99( 99.89%)d 0.04(  0.00%)
   354. (0.00000) RY*(11) H  11           s( 97.22%)p 0.03(  2.75%)d 0.00(  0.03%)
   355. (0.00000) RY*(12) H  11           s(  0.18%)p99.99( 99.81%)d 0.05(  0.01%)
   356. (0.00000) RY*(13) H  11           s(  0.09%)p17.70(  1.56%)d99.99( 98.35%)
   357. (0.00000) RY*(14) H  11           s(  0.66%)p 1.53(  1.02%)d99.99( 98.32%)
   358. (0.00000) RY*(15) H  11           s(  0.49%)p 1.50(  0.73%)d99.99( 98.79%)
   359. (0.00000) RY*(16) H  11           s(  0.30%)p 5.62(  1.68%)d99.99( 98.02%)
   360. (0.00000) RY*(17) H  11           s(  0.14%)p13.52(  1.89%)d99.99( 97.97%)
   361. (0.00122) RY*( 1) C  12           s(  4.33%)p20.62( 89.32%)d 1.35(  5.86%)
                                                  f 0.11(  0.49%)
                                            0.0000  0.0041  0.1989 -0.0593  0.0150
                                           -0.0078 -0.6109  0.0488  0.1041  0.0213
                                           -0.6030 -0.0066  0.0475  0.0145 -0.3725
                                           -0.0376 -0.0072 -0.0945  0.0812  0.0511
                                           -0.0770  0.1057  0.0095 -0.0251 -0.1131
                                           -0.0098  0.0033  0.0700  0.0459 -0.0199
                                           -0.0297 -0.0379 -0.0030 -0.0510  0.0019
                                           -0.0033 -0.0101  0.0349  0.0304
   362. (0.00082) RY*( 2) C  12           s(  0.11%)p99.99( 71.43%)d99.99( 25.79%)
                                                  f23.63(  2.67%)
                                            0.0000 -0.0043  0.0216  0.0250 -0.0047
                                           -0.0026 -0.1985 -0.0690  0.0046 -0.0194
                                            0.5627  0.1182 -0.0123  0.0239 -0.5657
                                           -0.1339  0.0215 -0.2882 -0.1203 -0.0263
                                            0.3311  0.1133  0.0178  0.0358  0.0604
                                           -0.0127  0.1366  0.0445 -0.0325 -0.0749
                                           -0.0384 -0.0545 -0.0052 -0.1157  0.0398
                                            0.0650  0.0291 -0.0314 -0.0750
   363. (0.00060) RY*( 3) C  12           s( 20.99%)p 3.52( 73.97%)d 0.23(  4.75%)
                                                  f 0.01(  0.29%)
                                            0.0000 -0.0099  0.4577 -0.0058  0.0156
                                           -0.0655 -0.5585  0.1276  0.0165  0.0156
                                            0.3870 -0.0216 -0.0546  0.0233  0.5000
                                           -0.0112 -0.0530  0.1375 -0.1060 -0.0053
                                           -0.0576 -0.0430 -0.0108  0.0128 -0.0434
                                            0.0398  0.0808 -0.0074 -0.0325 -0.0132
                                            0.0232  0.0100 -0.0305  0.0158  0.0038
                                            0.0083 -0.0096 -0.0168  0.0350
   364. (0.00006) RY*( 4) C  12           s(  4.48%)p 3.13( 14.01%)d16.70( 74.73%)
                                                  f 1.52(  6.79%)
   365. (0.00004) RY*( 5) C  12           s(  1.86%)p14.81( 27.57%)d34.70( 64.61%)
                                                  f 3.20(  5.95%)
   366. (0.00000) RY*( 6) C  12           s(  0.17%)p99.99( 99.51%)d 1.69(  0.29%)
                                                  f 0.18(  0.03%)
   367. (0.00001) RY*( 7) C  12           s( 99.10%)p 0.00(  0.44%)d 0.00(  0.44%)
                                                  f 0.00(  0.02%)
   368. (0.00001) RY*( 8) C  12           s(  0.01%)p99.99( 99.52%)d28.14(  0.42%)
                                                  f 3.05(  0.05%)
   369. (0.00000) RY*( 9) C  12           s(  0.63%)p99.99( 88.72%)d15.99( 10.11%)
                                                  f 0.86(  0.54%)
   370. (0.00000) RY*(10) C  12           s( 99.46%)p 0.00(  0.14%)d 0.00(  0.37%)
                                                  f 0.00(  0.03%)
   371. (0.00000) RY*(11) C  12           s(  0.05%)p99.99( 85.78%)d99.99( 14.10%)
                                                  f 1.15(  0.06%)
   372. (0.00000) RY*(12) C  12           s(  0.02%)p99.99( 94.33%)d99.99(  5.60%)
                                                  f 2.02(  0.05%)
   373. (0.00000) RY*(13) C  12           s( 66.76%)p 0.41( 27.06%)d 0.09(  5.89%)
                                                  f 0.00(  0.29%)
   374. (0.00000) RY*(14) C  12           s(  0.69%)p 6.76(  4.64%)d99.99( 94.50%)
                                                  f 0.25(  0.17%)
   375. (0.00000) RY*(15) C  12           s(  0.01%)p 1.00(  0.31%)d99.99( 99.67%)
                                                  f 0.02(  0.01%)
   376. (0.00000) RY*(16) C  12           s(  0.42%)p99.99( 90.88%)d20.59(  8.60%)
                                                  f 0.25(  0.11%)
   377. (0.00001) RY*(17) C  12           s(  0.02%)p99.99(  1.91%)d99.99( 98.03%)
                                                  f 2.39(  0.04%)
   378. (0.00000) RY*(18) C  12           s(  0.01%)p 1.00(  1.10%)d89.89( 98.88%)
                                                  f 0.01(  0.01%)
   379. (0.00001) RY*(19) C  12           s(  0.02%)p26.01(  0.63%)d99.99( 99.11%)
                                                  f 9.40(  0.23%)
   380. (0.00000) RY*(20) C  12           s(  0.01%)p 1.00(  3.13%)d30.97( 96.82%)
                                                  f 0.01(  0.04%)
   381. (0.00000) RY*(21) C  12           s(  0.01%)p 1.00(  0.16%)d99.99( 99.83%)
                                                  f 0.02(  0.00%)
   382. (0.00001) RY*(22) C  12           s(  0.34%)p17.68(  6.00%)d99.99( 93.62%)
                                                  f 0.11(  0.04%)
   383. (0.00000) RY*(23) C  12           s(  0.04%)p28.86(  1.22%)d99.99( 98.65%)
                                                  f 1.85(  0.08%)
   384. (0.00000) RY*(24) C  12           s(  0.02%)p18.28(  0.34%)d99.99( 99.64%)
                                                  f 0.21(  0.00%)
   385. (0.00001) RY*(25) C  12           s(  0.07%)p99.99( 10.76%)d99.99( 88.84%)
                                                  f 4.90(  0.33%)
   386. (0.00000) RY*(26) C  12           s(  0.03%)p99.99(  5.05%)d99.99( 94.91%)
                                                  f 0.24(  0.01%)
   387. (0.00000) RY*(27) C  12           s(  0.00%)p 1.00(  0.25%)d99.99( 99.74%)
                                                  f 0.03(  0.01%)
   388. (0.00000) RY*(28) C  12           s(  0.05%)p 3.04(  0.15%)d13.94(  0.68%)
                                                  f99.99( 99.12%)
   389. (0.00000) RY*(29) C  12           s(  0.00%)p 1.00(  0.75%)d 5.65(  4.24%)
                                                  f99.99( 95.01%)
   390. (0.00000) RY*(30) C  12           s(  0.01%)p 1.00(  0.07%)d 5.26(  0.39%)
                                                  f99.99( 99.53%)
   391. (0.00000) RY*(31) C  12           s(  0.02%)p18.03(  0.42%)d11.73(  0.27%)
                                                  f99.99( 99.29%)
   392. (0.00000) RY*(32) C  12           s(  0.04%)p11.92(  0.42%)d42.53(  1.49%)
                                                  f99.99( 98.05%)
   393. (0.00000) RY*(33) C  12           s(  0.04%)p10.29(  0.44%)d55.40(  2.34%)
                                                  f99.99( 97.18%)
   394. (0.00000) RY*(34) C  12           s(  0.02%)p20.27(  0.36%)d99.99(  6.17%)
                                                  f99.99( 93.46%)
   395. (0.00018) RY*( 1) H  13           s( 30.99%)p 2.18( 67.43%)d 0.05(  1.58%)
                                            0.0140  0.4188 -0.3632 -0.0484  0.2683
                                           -0.1047 -0.0125  0.5604  0.4696 -0.0254
                                           -0.2262 -0.0689  0.0086  0.0640 -0.0920
                                           -0.0363  0.0229 -0.0371
   396. (0.00012) RY*( 2) H  13           s( 80.29%)p 0.23( 18.09%)d 0.02(  1.62%)
                                           -0.0079  0.8535  0.2724  0.0128 -0.2582
                                            0.1726 -0.0115 -0.1551 -0.0473 -0.0226
                                            0.2361 -0.0369  0.0209 -0.0926  0.0376
                                            0.0756 -0.0008 -0.0217
   397. (0.00005) RY*( 3) H  13           s( 12.42%)p 6.90( 85.68%)d 0.15(  1.90%)
   398. (0.00006) RY*( 4) H  13           s(  0.89%)p99.99( 93.50%)d 6.31(  5.61%)
   399. (0.00000) RY*( 5) H  13           s(  2.12%)p46.13( 97.85%)d 0.01(  0.02%)
   400. (0.00000) RY*( 6) H  13           s(  0.08%)p99.99( 99.89%)d 0.43(  0.03%)
   401. (0.00001) RY*( 7) H  13           s( 93.91%)p 0.06(  6.03%)d 0.00(  0.05%)
   402. (0.00000) RY*( 8) H  13           s(  5.99%)p15.70( 94.01%)d 0.00(  0.01%)
   403. (0.00001) RY*( 9) H  13           s(  1.97%)p49.02( 96.52%)d 0.77(  1.51%)
   404. (0.00000) RY*(10) H  13           s(  0.04%)p99.99( 99.96%)d 0.04(  0.00%)
   405. (0.00000) RY*(11) H  13           s( 69.15%)p 0.44( 30.71%)d 0.00(  0.14%)
   406. (0.00000) RY*(12) H  13           s(  0.01%)p99.99( 99.99%)d 0.21(  0.00%)
   407. (0.00000) RY*(13) H  13           s(  0.71%)p 3.19(  2.28%)d99.99( 97.01%)
   408. (0.00000) RY*(14) H  13           s(  0.71%)p 2.70(  1.92%)d99.99( 97.36%)
   409. (0.00000) RY*(15) H  13           s(  0.66%)p 5.40(  3.58%)d99.99( 95.76%)
   410. (0.00000) RY*(16) H  13           s(  0.07%)p12.77(  0.86%)d99.99( 99.07%)
   411. (0.00000) RY*(17) H  13           s(  0.07%)p23.47(  1.62%)d99.99( 98.31%)
   412. (0.00032) RY*( 1) H  14           s( 70.92%)p 0.40( 28.30%)d 0.01(  0.77%)
                                            0.0093  0.8411 -0.0419  0.0031 -0.3166
                                           -0.1638 -0.0448 -0.2894 -0.1475 -0.0026
                                           -0.2048 -0.0772 -0.0225 -0.0028 -0.0526
                                            0.0607  0.0192 -0.0303
   413. (0.00011) RY*( 2) H  14           s( 13.92%)p 5.93( 82.55%)d 0.25(  3.53%)
                                           -0.0043  0.0486  0.3645  0.0630 -0.6577
                                            0.4096 -0.0803  0.2470  0.3464 -0.0099
                                            0.1433  0.1300 -0.0123  0.1181  0.1257
                                           -0.0573  0.0129 -0.0455
   414. (0.00007) RY*( 3) H  14           s(  7.74%)p11.32( 87.64%)d 0.60(  4.62%)
   415. (0.00006) RY*( 4) H  14           s( 13.60%)p 6.18( 84.06%)d 0.17(  2.34%)
   416. (0.00004) RY*( 5) H  14           s( 25.87%)p 2.50( 64.75%)d 0.36(  9.38%)
   417. (0.00002) RY*( 6) H  14           s( 11.70%)p 6.89( 80.67%)d 0.65(  7.63%)
   418. (0.00002) RY*( 7) H  14           s( 53.30%)p 0.77( 41.10%)d 0.11(  5.60%)
   419. (0.00000) RY*( 8) H  14           s( 44.43%)p 1.21( 53.78%)d 0.04(  1.79%)
   420. (0.00000) RY*( 9) H  14           s(  0.20%)p99.99( 99.79%)d 0.04(  0.01%)
   421. (0.00000) RY*(10) H  14           s(  0.31%)p99.99( 99.53%)d 0.51(  0.16%)
   422. (0.00000) RY*(11) H  14           s( 53.53%)p 0.86( 46.16%)d 0.01(  0.31%)
   423. (0.00000) RY*(12) H  14           s(  0.23%)p99.99( 99.73%)d 0.19(  0.04%)
   424. (0.00000) RY*(13) H  14           s(  1.17%)p 4.03(  4.71%)d80.64( 94.13%)
   425. (0.00000) RY*(14) H  14           s(  1.85%)p 4.82(  8.91%)d48.24( 89.24%)
   426. (0.00000) RY*(15) H  14           s(  0.59%)p 6.31(  3.69%)d99.99( 95.72%)
   427. (0.00000) RY*(16) H  14           s(  0.63%)p12.08(  7.60%)d99.99( 91.77%)
   428. (0.00000) RY*(17) H  14           s(  0.07%)p97.20(  6.97%)d99.99( 92.96%)
   429. (0.00019) RY*( 1) H  15           s( 39.62%)p 1.50( 59.38%)d 0.03(  1.00%)
                                            0.0130  0.5709 -0.2583 -0.0582  0.1919
                                            0.0326 -0.0470 -0.1100 -0.0656  0.0305
                                            0.6214  0.3867 -0.0246 -0.0600  0.0375
                                           -0.0085  0.0697 -0.0076
   430. (0.00012) RY*( 2) H  15           s( 71.20%)p 0.37( 26.35%)d 0.03(  2.45%)
                                           -0.0126  0.7671  0.3470  0.0555 -0.2050
                                            0.1874 -0.0034  0.0981 -0.0656 -0.0322
                                           -0.3906 -0.1341 -0.0299  0.0776 -0.0918
                                            0.0823 -0.0189  0.0537
   431. (0.00009) RY*( 3) H  15           s(  0.42%)p99.99( 95.77%)d 9.09(  3.81%)
   432. (0.00004) RY*( 4) H  15           s( 14.75%)p 5.49( 81.06%)d 0.28(  4.19%)
   433. (0.00000) RY*( 5) H  15           s(  6.92%)p13.44( 93.04%)d 0.01(  0.04%)
   434. (0.00000) RY*( 6) H  15           s(  0.11%)p99.99( 99.88%)d 0.13(  0.01%)
   435. (0.00001) RY*( 7) H  15           s( 97.56%)p 0.02(  2.40%)d 0.00(  0.04%)
   436. (0.00001) RY*( 8) H  15           s(  2.03%)p48.14( 97.94%)d 0.01(  0.02%)
   437. (0.00000) RY*( 9) H  15           s(  0.03%)p99.99( 99.92%)d 1.37(  0.05%)
   438. (0.00001) RY*(10) H  15           s( 57.91%)p 0.73( 42.00%)d 0.00(  0.09%)
   439. (0.00000) RY*(11) H  15           s(  5.99%)p15.68( 93.96%)d 0.01(  0.04%)
   440. (0.00000) RY*(12) H  15           s(  0.13%)p99.99( 99.86%)d 0.04(  0.00%)
   441. (0.00000) RY*(13) H  15           s(  0.56%)p 2.31(  1.29%)d99.99( 98.16%)
   442. (0.00000) RY*(14) H  15           s(  0.68%)p 2.27(  1.55%)d99.99( 97.77%)
   443. (0.00000) RY*(15) H  15           s(  0.47%)p 6.54(  3.05%)d99.99( 96.48%)
   444. (0.00000) RY*(16) H  15           s(  1.41%)p 0.97(  1.37%)d69.00( 97.22%)
   445. (0.00000) RY*(17) H  15           s(  0.26%)p 4.23(  1.12%)d99.99( 98.62%)
   446. (0.00100) RY*( 1) C  16           s(  0.88%)p99.99( 92.56%)d 7.36(  6.51%)
                                                  f 0.06(  0.05%)
                                            0.0000 -0.0005  0.0839 -0.0394  0.0154
                                            0.0126 -0.2160  0.0246  0.0020  0.0108
                                           -0.9067  0.0071  0.0352  0.0014  0.2333
                                            0.0148 -0.0081  0.1198 -0.0674 -0.0699
                                            0.0656 -0.0111 -0.0061  0.0697 -0.0944
                                           -0.0349  0.0965 -0.0800 -0.0343 -0.0603
                                            0.0289  0.0224  0.0033 -0.0010 -0.0056
                                           -0.0015 -0.0073 -0.0205 -0.0001
   447. (0.00036) RY*( 2) C  16           s(  0.02%)p99.99( 32.01%)d99.99( 67.78%)
                                                  f 8.78(  0.19%)
                                            0.0000  0.0000  0.0098  0.0084  0.0071
                                           -0.0028 -0.2534 -0.0804 -0.0031  0.0128
                                            0.1680  0.0206 -0.0108  0.0144  0.4459
                                            0.1462 -0.0048  0.1432 -0.0783  0.0063
                                           -0.2330  0.2571 -0.0505 -0.4306  0.3465
                                           -0.0470  0.3549 -0.2869  0.0276  0.1029
                                           -0.0280  0.0118  0.0012  0.0197  0.0130
                                            0.0087  0.0165 -0.0242  0.0204
   448. (0.00033) RY*( 3) C  16           s( 27.11%)p 1.97( 53.47%)d 0.69( 18.73%)
                                                  f 0.03(  0.69%)
                                            0.0000  0.0096  0.5188 -0.0251 -0.0352
                                            0.0158  0.6178  0.0608  0.1245 -0.0003
                                           -0.1075  0.0727  0.0302  0.0125  0.3374
                                            0.0421  0.0056 -0.1857  0.1477 -0.0600
                                           -0.1783  0.0604  0.0743 -0.1257  0.0890
                                           -0.0744 -0.1560  0.1395 -0.0016  0.0837
                                           -0.0782 -0.0165 -0.0305  0.0288  0.0219
                                            0.0075 -0.0009  0.0640 -0.0219
   449. (0.00015) RY*( 4) C  16           s(  0.37%)p99.99( 54.84%)d99.99( 44.06%)
                                                  f 1.96(  0.73%)
                                            0.0000  0.0029 -0.0068  0.0534  0.0288
                                            0.0326  0.0596 -0.0815 -0.0919 -0.0210
                                            0.2192 -0.1322  0.0807 -0.0028  0.6139
                                           -0.2484  0.1325  0.0402 -0.0602  0.1138
                                            0.4958  0.0007  0.0339  0.3673 -0.0569
                                            0.0335 -0.0220 -0.1000 -0.0596  0.0285
                                            0.0675  0.1294  0.0293  0.0450 -0.0239
                                            0.0087 -0.0304 -0.0536  0.0037
   450. (0.00011) RY*( 5) C  16           s(  2.84%)p15.10( 42.94%)d18.31( 52.05%)
                                                  f 0.76(  2.17%)
                                            0.0000 -0.0019  0.1446 -0.0340 -0.0798
                                           -0.0276 -0.5436  0.2228  0.1431  0.0047
                                            0.0728 -0.0685  0.0357 -0.0359  0.1276
                                           -0.0361  0.1811  0.0212  0.0985  0.0042
                                           -0.2078  0.0143  0.1676  0.0764  0.1465
                                           -0.0765 -0.6151  0.1114 -0.0282  0.0838
                                            0.0095  0.0842 -0.0377  0.0739  0.0074
                                            0.0770  0.0187  0.0917  0.0086
   451. (0.00006) RY*( 6) C  16           s(  1.66%)p14.23( 23.65%)d40.61( 67.51%)
                                                  f 4.32(  7.18%)
   452. (0.00000) RY*( 7) C  16           s( 98.57%)p 0.00(  0.39%)d 0.01(  0.97%)
                                                  f 0.00(  0.06%)
   453. (0.00001) RY*( 8) C  16           s(  0.10%)p99.99( 70.65%)d99.99( 28.42%)
                                                  f 8.21(  0.83%)
   454. (0.00000) RY*( 9) C  16           s(  0.04%)p99.99( 99.43%)d13.26(  0.52%)
                                                  f 0.43(  0.02%)
   455. (0.00000) RY*(10) C  16           s( 99.09%)p 0.00(  0.12%)d 0.01(  0.74%)
                                                  f 0.00(  0.05%)
   456. (0.00000) RY*(11) C  16           s(  0.43%)p99.99( 86.78%)d29.39( 12.74%)
                                                  f 0.13(  0.05%)
   457. (0.00000) RY*(12) C  16           s(  0.04%)p99.99( 96.81%)d85.02(  3.15%)
                                                  f 0.24(  0.01%)
   458. (0.00001) RY*(13) C  16           s(  0.91%)p 8.29(  7.57%)d98.90( 90.39%)
                                                  f 1.23(  1.12%)
   459. (0.00000) RY*(14) C  16           s(  0.53%)p 4.66(  2.45%)d99.99( 96.78%)
                                                  f 0.45(  0.24%)
   460. (0.00000) RY*(15) C  16           s(  0.14%)p 9.45(  1.30%)d99.99( 98.55%)
                                                  f 0.08(  0.01%)
   461. (0.00001) RY*(16) C  16           s( 62.17%)p 0.31( 19.12%)d 0.30( 18.63%)
                                                  f 0.00(  0.08%)
   462. (0.00000) RY*(17) C  16           s(  0.04%)p99.99(  8.18%)d99.99( 91.78%)
                                                  f 0.16(  0.01%)
   463. (0.00000) RY*(18) C  16           s(  0.54%)p 1.52(  0.82%)d99.99( 98.63%)
                                                  f 0.00(  0.00%)
   464. (0.00000) RY*(19) C  16           s(  0.55%)p99.99( 91.65%)d14.06(  7.79%)
                                                  f 0.02(  0.01%)
   465. (0.00000) RY*(20) C  16           s(  0.15%)p52.03(  7.81%)d99.99( 91.97%)
                                                  f 0.46(  0.07%)
   466. (0.00000) RY*(21) C  16           s(  0.33%)p 1.34(  0.44%)d99.99( 99.23%)
                                                  f 0.02(  0.01%)
   467. (0.00001) RY*(22) C  16           s(  1.54%)p59.68( 91.63%)d 4.41(  6.77%)
                                                  f 0.04(  0.06%)
   468. (0.00000) RY*(23) C  16           s(  0.99%)p 9.88(  9.81%)d89.79( 89.15%)
                                                  f 0.05(  0.04%)
   469. (0.00000) RY*(24) C  16           s(  0.00%)p 1.00(  0.26%)d99.99( 99.73%)
                                                  f 0.01(  0.00%)
   470. (0.00001) RY*(25) C  16           s(  0.18%)p 8.53(  1.57%)d99.99( 98.24%)
                                                  f 0.01(  0.00%)
   471. (0.00000) RY*(26) C  16           s(  0.12%)p 3.08(  0.37%)d99.99( 99.49%)
                                                  f 0.25(  0.03%)
   472. (0.00000) RY*(27) C  16           s(  0.02%)p99.99(  1.88%)d99.99( 98.09%)
                                                  f 1.15(  0.02%)
   473. (0.00000) RY*(28) C  16           s(  0.07%)p 1.12(  0.08%)d 4.84(  0.34%)
                                                  f99.99( 99.52%)
   474. (0.00000) RY*(29) C  16           s(  0.08%)p 6.99(  0.55%)d 7.95(  0.62%)
                                                  f99.99( 98.76%)
   475. (0.00000) RY*(30) C  16           s(  0.02%)p 1.03(  0.02%)d 5.02(  0.10%)
                                                  f99.99( 99.86%)
   476. (0.00000) RY*(31) C  16           s(  0.06%)p 6.05(  0.35%)d17.62(  1.01%)
                                                  f99.99( 98.59%)
   477. (0.00000) RY*(32) C  16           s(  0.03%)p12.82(  0.38%)d94.40(  2.79%)
                                                  f99.99( 96.80%)
   478. (0.00000) RY*(33) C  16           s(  0.25%)p 0.69(  0.17%)d 5.88(  1.44%)
                                                  f99.99( 98.14%)
   479. (0.00000) RY*(34) C  16           s(  0.14%)p 4.57(  0.65%)d32.35(  4.63%)
                                                  f99.99( 94.58%)
   480. (0.00021) RY*( 1) H  17           s( 62.39%)p 0.60( 37.16%)d 0.01(  0.44%)
                                            0.0052  0.7819 -0.0966 -0.0572 -0.0173
                                           -0.3750  0.0870 -0.1488 -0.0011 -0.0480
                                            0.3727  0.2439  0.0170 -0.0022  0.0400
                                            0.0197  0.0479 -0.0129
   481. (0.00013) RY*( 2) H  17           s( 27.89%)p 2.48( 69.27%)d 0.10(  2.84%)
                                           -0.0076  0.2161  0.4785 -0.0565  0.6897
                                            0.0229  0.0190 -0.0968  0.0265 -0.0487
                                           -0.0197 -0.4501 -0.0269 -0.0162 -0.0013
                                            0.0322 -0.1100  0.1223
   482. (0.00007) RY*( 3) H  17           s( 30.99%)p 2.17( 67.29%)d 0.06(  1.73%)
   483. (0.00005) RY*( 4) H  17           s(  1.66%)p55.62( 92.20%)d 3.71(  6.15%)
   484. (0.00003) RY*( 5) H  17           s(  2.17%)p44.42( 96.20%)d 0.76(  1.64%)
   485. (0.00002) RY*( 6) H  17           s(  2.11%)p44.55( 94.01%)d 1.84(  3.88%)
   486. (0.00001) RY*( 7) H  17           s( 91.43%)p 0.09(  8.39%)d 0.00(  0.18%)
   487. (0.00000) RY*( 8) H  17           s( 69.95%)p 0.42( 29.57%)d 0.01(  0.48%)
   488. (0.00000) RY*( 9) H  17           s(  0.20%)p99.99( 99.77%)d 0.14(  0.03%)
   489. (0.00000) RY*(10) H  17           s(  9.11%)p 9.96( 90.76%)d 0.01(  0.13%)
   490. (0.00000) RY*(11) H  17           s(  0.34%)p99.99( 99.59%)d 0.19(  0.06%)
   491. (0.00000) RY*(12) H  17           s(  0.10%)p99.99( 99.74%)d 1.70(  0.16%)
   492. (0.00000) RY*(13) H  17           s(  0.09%)p18.97(  1.73%)d99.99( 98.18%)
   493. (0.00000) RY*(14) H  17           s(  0.27%)p18.46(  5.03%)d99.99( 94.70%)
   494. (0.00000) RY*(15) H  17           s(  0.07%)p79.10(  5.81%)d99.99( 94.11%)
   495. (0.00000) RY*(16) H  17           s(  0.79%)p 2.31(  1.82%)d99.99( 97.39%)
   496. (0.00000) RY*(17) H  17           s(  0.48%)p 3.36(  1.62%)d99.99( 97.90%)
   497. (0.00025) RY*( 1) H  18           s( 54.11%)p 0.84( 45.68%)d 0.00(  0.22%)
                                            0.0067  0.7304 -0.0620 -0.0612  0.3083
                                           -0.0650  0.0391 -0.4124 -0.2884 -0.0205
                                            0.0768 -0.2978  0.0883  0.0075 -0.0019
                                            0.0281  0.0364 -0.0021
   498. (0.00013) RY*( 2) H  18           s( 18.33%)p 4.27( 78.32%)d 0.18(  3.36%)
                                           -0.0052 -0.0217  0.4145 -0.1045  0.5428
                                           -0.2377 -0.0071  0.1652  0.3321 -0.0051
                                            0.5326  0.0901  0.0508 -0.0913 -0.1532
                                           -0.0091 -0.0410 -0.0035
   499. (0.00008) RY*( 3) H  18           s( 46.83%)p 1.09( 50.97%)d 0.05(  2.20%)
   500. (0.00006) RY*( 4) H  18           s(  2.39%)p38.06( 90.91%)d 2.80(  6.70%)
   501. (0.00002) RY*( 5) H  18           s(  1.07%)p89.59( 95.81%)d 2.92(  3.12%)
   502. (0.00002) RY*( 6) H  18           s(  3.72%)p25.75( 95.81%)d 0.12(  0.46%)
   503. (0.00000) RY*( 7) H  18           s( 90.37%)p 0.11(  9.60%)d 0.00(  0.03%)
   504. (0.00000) RY*( 8) H  18           s( 72.23%)p 0.38( 27.76%)d 0.00(  0.01%)
   505. (0.00000) RY*( 9) H  18           s(  0.11%)p99.99( 99.88%)d 0.02(  0.00%)
   506. (0.00000) RY*(10) H  18           s(  8.68%)p10.52( 91.30%)d 0.00(  0.02%)
   507. (0.00000) RY*(11) H  18           s(  0.14%)p99.99( 99.85%)d 0.07(  0.01%)
   508. (0.00000) RY*(12) H  18           s(  0.28%)p99.99( 99.72%)d 0.01(  0.00%)
   509. (0.00000) RY*(13) H  18           s(  0.69%)p 2.53(  1.74%)d99.99( 97.57%)
   510. (0.00000) RY*(14) H  18           s(  0.75%)p 5.71(  4.30%)d99.99( 94.95%)
   511. (0.00000) RY*(15) H  18           s(  0.04%)p69.54(  2.77%)d99.99( 97.19%)
   512. (0.00000) RY*(16) H  18           s(  0.32%)p11.04(  3.49%)d99.99( 96.20%)
   513. (0.00000) RY*(17) H  18           s(  0.01%)p 1.00(  2.03%)d48.23( 97.96%)
   514. (0.00023) RY*( 1) H  19           s( 48.89%)p 1.03( 50.47%)d 0.01(  0.63%)
                                            0.0105  0.6853 -0.1189 -0.0714  0.2381
                                            0.0712  0.0299  0.5000  0.3736 -0.0041
                                           -0.1819 -0.1390  0.0081 -0.0252  0.0524
                                           -0.0520  0.0122 -0.0103
   515. (0.00012) RY*( 2) H  19           s( 26.09%)p 2.79( 72.68%)d 0.05(  1.23%)
                                           -0.0057  0.3567  0.3624 -0.0475  0.4701
                                           -0.3852  0.0268 -0.3913 -0.0966 -0.0605
                                            0.4044 -0.1612  0.0340  0.0744 -0.0570
                                            0.0559 -0.0057 -0.0191
   516. (0.00005) RY*( 3) H  19           s( 44.43%)p 1.24( 55.18%)d 0.01(  0.39%)
   517. (0.00006) RY*( 4) H  19           s(  2.18%)p42.62( 93.11%)d 2.16(  4.71%)
   518. (0.00003) RY*( 5) H  19           s(  2.32%)p40.68( 94.48%)d 1.38(  3.20%)
   519. (0.00003) RY*( 6) H  19           s(  1.31%)p71.42( 93.81%)d 3.71(  4.88%)
   520. (0.00003) RY*( 7) H  19           s(  4.57%)p19.86( 90.70%)d 1.04(  4.73%)
   521. (0.00000) RY*( 8) H  19           s( 86.20%)p 0.16( 13.76%)d 0.00(  0.03%)
   522. (0.00000) RY*( 9) H  19           s(  0.38%)p99.99( 99.52%)d 0.26(  0.10%)
   523. (0.00000) RY*(10) H  19           s(  0.17%)p99.99( 99.67%)d 0.98(  0.16%)
   524. (0.00001) RY*(11) H  19           s( 82.65%)p 0.21( 17.18%)d 0.00(  0.16%)
   525. (0.00000) RY*(12) H  19           s(  0.02%)p99.99( 99.97%)d 0.42(  0.01%)
   526. (0.00000) RY*(13) H  19           s(  0.18%)p21.99(  4.05%)d99.99( 95.77%)
   527. (0.00000) RY*(14) H  19           s(  0.12%)p32.21(  3.76%)d99.99( 96.12%)
   528. (0.00000) RY*(15) H  19           s(  0.35%)p11.94(  4.13%)d99.99( 95.53%)
   529. (0.00000) RY*(16) H  19           s(  0.09%)p34.00(  3.11%)d99.99( 96.80%)
   530. (0.00000) RY*(17) H  19           s(  0.10%)p44.68(  4.36%)d99.99( 95.55%)
   531. (0.00034) RY*( 1)Cu  20           s(  0.90%)p99.99( 90.34%)d 8.54(  7.66%)
                                                  f 1.23(  1.10%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0296  0.0678
                                           -0.0121 -0.0578 -0.0027  0.0000  0.0001
                                            0.0000  0.0000 -0.1619  0.4716 -0.0217
                                           -0.0028  0.0002  0.0000  0.0000 -0.0041
                                            0.1657 -0.0022  0.0039  0.0001  0.0000
                                            0.0000 -0.4012  0.6792 -0.0673 -0.0049
                                           -0.0003 -0.0008 -0.1780  0.0024  0.0149
                                            0.0006  0.0527 -0.0063 -0.0046 -0.0007
                                           -0.1172  0.0315  0.0080  0.0004  0.0173
                                            0.0770 -0.0098 -0.0006  0.1433  0.0080
                                           -0.0104 -0.0050 -0.0026  0.0009  0.0052
                                           -0.0026  0.0002 -0.0294 -0.0199  0.0023
                                            0.0173 -0.0059 -0.0003  0.0130 -0.0127
                                            0.0011 -0.0506 -0.0192  0.0039 -0.0778
                                           -0.0058  0.0015  0.0012  0.0001 -0.0016
                                           -0.0004 -0.0013  0.0004 -0.0005 -0.0037
                                           -0.0008
   532. (0.00023) RY*( 2)Cu  20           s( 16.40%)p 4.55( 74.58%)d 0.51(  8.36%)
                                                  f 0.04(  0.66%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0123 -0.2819
                                            0.2862  0.0496 -0.0008  0.0000 -0.0002
                                            0.0000  0.0000 -0.1943  0.2707 -0.0133
                                            0.0019  0.0000  0.0000  0.0000 -0.1871
                                            0.2044  0.0710 -0.0068 -0.0007  0.0000
                                            0.0000 -0.5373 -0.5085  0.0733  0.0086
                                           -0.0002  0.0003 -0.0610 -0.0074  0.0040
                                            0.0000 -0.0925  0.0184  0.0025 -0.0027
                                            0.0738  0.0271 -0.0282 -0.0015 -0.1852
                                           -0.0226 -0.0032 -0.0046 -0.1703 -0.0045
                                            0.0090 -0.0220  0.0216 -0.0011  0.0211
                                           -0.0041  0.0005  0.0274  0.0202 -0.0021
                                           -0.0312  0.0284  0.0002  0.0375 -0.0004
                                           -0.0003 -0.0137 -0.0025  0.0006  0.0244
                                           -0.0010 -0.0024 -0.0008  0.0006  0.0032
                                           -0.0002 -0.0015  0.0001  0.0024 -0.0001
                                            0.0002
   533. (0.00017) RY*( 3)Cu  20           s( 25.38%)p 2.12( 53.72%)d 0.70( 17.65%)
                                                  f 0.13(  3.23%)g 0.00(  0.01%)
                                            0.0000  0.0000  0.0000 -0.2502  0.4273
                                            0.0344 -0.0866  0.0023  0.0000 -0.0001
                                            0.0000  0.0000  0.0275 -0.0153  0.0536
                                            0.0000  0.0004  0.0000  0.0000 -0.6488
                                           -0.2874 -0.0876  0.0071  0.0000  0.0000
                                            0.0000 -0.1167 -0.0099  0.0913  0.0008
                                            0.0002 -0.0003 -0.0079 -0.0399  0.0103
                                            0.0007  0.1117  0.0010 -0.0083  0.0048
                                            0.3245 -0.0518  0.0121  0.0063 -0.1272
                                            0.0254  0.0296  0.0017  0.1857 -0.0416
                                            0.0117  0.0739 -0.0223  0.0007  0.0166
                                            0.0034 -0.0015 -0.0721  0.0236 -0.0001
                                            0.0781 -0.0240  0.0001 -0.0634 -0.0065
                                            0.0014 -0.0844 -0.0099  0.0026  0.0315
                                            0.0361 -0.0037 -0.0044 -0.0016 -0.0049
                                           -0.0041 -0.0006 -0.0037 -0.0023 -0.0013
                                            0.0047
   534. (0.00010) RY*( 4)Cu  20           s( 21.61%)p 0.87( 18.82%)d 2.36( 51.11%)
                                                  f 0.39(  8.44%)g 0.00(  0.02%)
   535. (0.00005) RY*( 5)Cu  20           s( 46.56%)p 0.50( 23.29%)d 0.57( 26.32%)
                                                  f 0.08(  3.81%)g 0.00(  0.02%)
   536. (0.00002) RY*( 6)Cu  20           s( 64.12%)p 0.11(  7.31%)d 0.36( 23.03%)
                                                  f 0.09(  5.51%)g 0.00(  0.02%)
   537. (0.00000) RY*( 7)Cu  20           s(  0.00%)p 1.00( 99.99%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)
   538. (0.00000) RY*( 8)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   539. (0.00000) RY*( 9)Cu  20           s(100.00%)
   540. (0.00000) RY*(10)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   541. (0.00000) RY*(11)Cu  20           s(  0.83%)p99.99( 95.30%)d 4.04(  3.35%)
                                                  f 0.63(  0.52%)
   542. (0.00000) RY*(12)Cu  20           s(  0.04%)p99.99( 99.89%)d 1.75(  0.06%)
                                                  f 0.39(  0.01%)g 0.00(  0.00%)
   543. (0.00000) RY*(13)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
   544. (0.00000) RY*(14)Cu  20           s( 92.29%)p 0.03(  3.01%)d 0.05(  4.62%)
                                                  f 0.00(  0.09%)g 0.00(  0.00%)
   545. (0.00000) RY*(15)Cu  20           s( 99.98%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)
   546. (0.00000) RY*(16)Cu  20           s(  1.18%)p83.55( 98.55%)d 0.20(  0.24%)
                                                  f 0.03(  0.04%)g 0.00(  0.00%)
   547. (0.00000) RY*(17)Cu  20           s(  0.00%)p 1.00( 99.99%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   548. (0.00000) RY*(18)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
   549. (0.00000) RY*(19)Cu  20           s(  2.29%)p 3.59(  8.21%)d38.66( 88.53%)
                                                  f 0.42(  0.97%)g 0.00(  0.00%)
   550. (0.00000) RY*(20)Cu  20           s(  0.06%)p17.13(  1.01%)d99.99( 98.92%)
                                                  f 0.35(  0.02%)g 0.00(  0.00%)
   551. (0.00000) RY*(21)Cu  20           s(  0.02%)p 7.50(  0.12%)d99.99( 99.84%)
                                                  f 1.35(  0.02%)
   552. (0.00001) RY*(22)Cu  20           s(  5.13%)p 3.17( 16.27%)d14.96( 76.80%)
                                                  f 0.35(  1.80%)g 0.00(  0.00%)
   553. (0.00000) RY*(23)Cu  20           s(  0.64%)p 1.34(  0.86%)d99.99( 98.50%)
                                                  f 0.00(  0.00%)
   554. (0.00000) RY*(24)Cu  20           s(  0.00%)p 1.00(  0.01%)d99.99( 99.98%)
                                                  f 0.60(  0.01%)
   555. (0.00000) RY*(25)Cu  20           s(  1.91%)p 8.29( 15.85%)d42.98( 82.16%)
                                                  f 0.04(  0.08%)g 0.00(  0.00%)
   556. (0.00000) RY*(26)Cu  20           s(  0.02%)p24.85(  0.41%)d99.99( 99.55%)
                                                  f 1.23(  0.02%)
   557. (0.00000) RY*(27)Cu  20           s(  0.06%)p 2.56(  0.16%)d99.99( 99.77%)
                                                  f 0.05(  0.00%)
   558. (0.00000) RY*(28)Cu  20           s(  0.34%)p99.99( 95.66%)d10.23(  3.52%)
                                                  f 1.38(  0.47%)g 0.00(  0.00%)
   559. (0.00000) RY*(29)Cu  20           s(  0.36%)p 2.69(  0.98%)d99.99( 98.65%)
                                                  f 0.03(  0.01%)
   560. (0.00000) RY*(30)Cu  20           s(  0.00%)p 1.00(  0.08%)d99.99( 99.91%)
                                                  f 0.12(  0.01%)
   561. (0.00000) RY*(31)Cu  20           s(  7.65%)p 0.77(  5.91%)d11.15( 85.30%)
                                                  f 0.15(  1.14%)
   562. (0.00000) RY*(32)Cu  20           s(  0.57%)p 0.35(  0.20%)d99.99( 99.16%)
                                                  f 0.13(  0.07%)
   563. (0.00000) RY*(33)Cu  20           s(  0.00%)p 1.00(  0.04%)d99.99( 99.96%)
                                                  f 0.00(  0.00%)
   564. (0.00000) RY*(34)Cu  20           s(  0.17%)p 7.67(  1.29%)d 2.29(  0.38%)
                                                  f99.99( 98.16%)
   565. (0.00000) RY*(35)Cu  20           s(  0.04%)p 3.95(  0.15%)d 1.02(  0.04%)
                                                  f99.99( 99.78%)
   566. (0.00000) RY*(36)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   567. (0.00000) RY*(37)Cu  20           s(  0.07%)p 2.54(  0.17%)d 8.96(  0.60%)
                                                  f99.99( 99.17%)
   568. (0.00000) RY*(38)Cu  20           s(  0.00%)p 0.00(  0.01%)d 0.00(  0.01%)
                                                  f 1.00( 99.99%)
   569. (0.00000) RY*(39)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   570. (0.00000) RY*(40)Cu  20           s(  0.15%)p 6.40(  0.95%)d 0.97(  0.14%)
                                                  f99.99( 98.76%)
   571. (0.00000) RY*(41)Cu  20           s(  0.01%)p15.62(  0.17%)d 1.98(  0.02%)
                                                  f99.99( 99.79%)
   572. (0.00000) RY*(42)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   573. (0.00000) RY*(43)Cu  20           s(  1.35%)p 1.25(  1.68%)d 0.85(  1.14%)
                                                  f71.24( 95.83%)
   574. (0.00000) RY*(44)Cu  20           s(  0.14%)p 1.58(  0.22%)d 0.66(  0.09%)
                                                  f99.99( 99.54%)
   575. (0.00000) RY*(45)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   576. (0.00000) RY*(46)Cu  20           s(  0.35%)p 2.11(  0.74%)d 3.59(  1.26%)
                                                  f99.99( 97.66%)
   577. (0.00000) RY*(47)Cu  20           s(  0.00%)p 1.00(  0.06%)d 1.87(  0.11%)
                                                  f99.99( 99.82%)
   578. (0.00000) RY*(48)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)
   579. (0.00000) RY*(49)Cu  20           s(  1.11%)p 0.55(  0.61%)d10.10( 11.25%)
                                                  f78.14( 87.03%)
   580. (0.00000) RY*(50)Cu  20           s(  0.06%)p 2.11(  0.14%)d 4.06(  0.26%)
                                                  f99.99( 99.54%)
   581. (0.00000) RY*(51)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f99.99( 99.98%)
   582. (0.00000) RY*(52)Cu  20           s(  0.26%)p 3.07(  0.81%)d11.02(  2.91%)
                                                  f99.99( 96.02%)
   583. (0.00000) RY*(53)Cu  20           s(  0.00%)p 1.00(  0.11%)d 0.89(  0.10%)
                                                  f99.99( 99.79%)
   584. (0.00000) RY*(54)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 1.00( 99.99%)
   585. (0.00000) RY*(55)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   586. (0.00000) RY*(56)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   587. (0.00000) RY*(57)Cu  20           s(  0.01%)p 1.00(  0.01%)d 0.52(  0.01%)
                                                  f 0.17(  0.00%)g99.99( 99.98%)
   588. (0.00000) RY*(58)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   589. (0.00000) RY*(59)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   590. (0.00000) RY*(60)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   591. (0.00000) RY*(61)Cu  20           s(  0.01%)p 0.00(  0.01%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.98%)
   592. (0.00000) RY*(62)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   593. (0.00000) RY*(63)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   594. (0.00965) BD*( 1) C   1 - O   2  
                ( 65.65%)   0.8103* C   1 s( 30.91%)p 2.23( 68.95%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5551 -0.0318 -0.0021 -0.0025
                                           -0.1961  0.0004 -0.0002 -0.0012  0.7076
                                           -0.0432  0.0080 -0.0015 -0.3846  0.0203
                                           -0.0057  0.0016  0.0155  0.0008 -0.0017
                                           -0.0049  0.0056 -0.0007  0.0193 -0.0128
                                           -0.0026  0.0156 -0.0085 -0.0037  0.0009
                                           -0.0070 -0.0004  0.0070 -0.0005 -0.0010
                                            0.0066  0.0021  0.0007 -0.0051
                ( 34.35%)  -0.5861* O   2 s( 35.44%)p 1.81( 64.11%)d 0.01(  0.43%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5953  0.0070 -0.0037 -0.0001
                                            0.1484 -0.0039 -0.0019  0.0007 -0.6936
                                            0.0096 -0.0023  0.0016  0.3711 -0.0042
                                            0.0030 -0.0013 -0.0141 -0.0045  0.0003
                                            0.0091  0.0039 -0.0005 -0.0467 -0.0095
                                            0.0004 -0.0384 -0.0044  0.0005 -0.0153
                                           -0.0048  0.0000 -0.0066 -0.0005  0.0000
                                           -0.0076 -0.0035 -0.0036  0.0035
   595. (0.03029) BD*( 1) C   1 - N   3  
                ( 62.83%)   0.7927* C   1 s( 31.03%)p 2.22( 68.86%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5568 -0.0150 -0.0036  0.0032
                                           -0.5460  0.0086  0.0050  0.0088 -0.6209
                                            0.0255  0.0048  0.0075 -0.0633 -0.0043
                                            0.0013  0.0014 -0.0270 -0.0012  0.0024
                                           -0.0005  0.0017 -0.0009 -0.0010  0.0028
                                            0.0008  0.0062  0.0035 -0.0007  0.0147
                                            0.0002 -0.0011 -0.0006  0.0030  0.0042
                                           -0.0016  0.0005  0.0052 -0.0013
                ( 37.17%)  -0.6097* N   3 s( 36.56%)p 1.73( 63.26%)d 0.00(  0.17%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.6047  0.0026  0.0000  0.0003
                                            0.4897 -0.0078 -0.0033 -0.0012  0.6264
                                            0.0001 -0.0043  0.0006  0.0158 -0.0091
                                           -0.0011 -0.0012  0.0304  0.0027 -0.0002
                                            0.0032  0.0014 -0.0016 -0.0011  0.0015
                                            0.0009 -0.0160  0.0010 -0.0003 -0.0219
                                           -0.0009  0.0008 -0.0016 -0.0034 -0.0058
                                            0.0027  0.0004 -0.0070  0.0019
   596. (0.01668) BD*( 1) C   1 - C  16  
                ( 47.75%)   0.6910* C   1 s( 38.12%)p 1.62( 61.85%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.6168 -0.0283 -0.0030  0.0005
                                           -0.6720 -0.0193 -0.0017  0.0029  0.0799
                                            0.0113  0.0039  0.0009 -0.3998 -0.0128
                                           -0.0040  0.0018 -0.0044  0.0019  0.0008
                                           -0.0011 -0.0113 -0.0028  0.0041  0.0035
                                            0.0007  0.0063 -0.0059 -0.0017  0.0040
                                            0.0027  0.0002  0.0009 -0.0005 -0.0002
                                           -0.0001  0.0009 -0.0005  0.0004
                ( 52.25%)  -0.7229* C  16 s( 25.87%)p 2.86( 73.88%)d 0.01(  0.25%)
                                                  f 0.00(  0.00%)
                                           -0.0003 -0.5084 -0.0153 -0.0009 -0.0007
                                            0.7353 -0.0167  0.0017  0.0000 -0.0934
                                            0.0046 -0.0007  0.0002  0.4347 -0.0112
                                            0.0016 -0.0003  0.0083  0.0003  0.0003
                                           -0.0374 -0.0026  0.0003  0.0040  0.0018
                                           -0.0003 -0.0319  0.0005 -0.0005  0.0046
                                            0.0017 -0.0005 -0.0002  0.0002 -0.0003
                                            0.0047 -0.0009  0.0013 -0.0018
   597. (0.01052) BD*( 1) N   3 - C   4  
                ( 37.75%)   0.6144* N   3 s( 33.94%)p 1.94( 65.94%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5826  0.0056 -0.0012  0.0001
                                           -0.6957 -0.0018  0.0068  0.0007 -0.0077
                                            0.0196  0.0006  0.0003 -0.4183 -0.0017
                                            0.0009 -0.0003 -0.0053  0.0015 -0.0009
                                            0.0248  0.0017 -0.0010 -0.0073  0.0023
                                            0.0006  0.0165  0.0028 -0.0002 -0.0093
                                            0.0014  0.0007  0.0061 -0.0004  0.0010
                                           -0.0076  0.0001 -0.0032 -0.0011
                ( 62.25%)  -0.7890* C   4 s( 23.40%)p 3.27( 76.49%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.4821  0.0406  0.0002 -0.0003
                                            0.7372 -0.0413 -0.0056 -0.0059 -0.0048
                                            0.0249 -0.0009 -0.0013  0.4678 -0.0143
                                            0.0012 -0.0039  0.0075 -0.0046  0.0005
                                            0.0156  0.0193 -0.0014  0.0039 -0.0016
                                           -0.0009  0.0135  0.0101  0.0011  0.0010
                                           -0.0002 -0.0015  0.0001 -0.0008  0.0014
                                            0.0051 -0.0020 -0.0019  0.0008
   598. (0.00618) BD*( 1) N   3 - H  10  
                ( 27.19%)   0.5215* N   3 s( 29.32%)p 2.41( 70.58%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5415  0.0057 -0.0010  0.0004
                                           -0.2113 -0.0030  0.0008  0.0001  0.6984
                                           -0.0027  0.0006 -0.0013 -0.4162 -0.0002
                                            0.0005  0.0010  0.0087  0.0027  0.0009
                                           -0.0111  0.0007  0.0006  0.0222  0.0036
                                           -0.0001  0.0123  0.0055 -0.0002  0.0030
                                            0.0001 -0.0008  0.0058 -0.0018 -0.0009
                                            0.0043  0.0038  0.0005 -0.0037
                ( 72.81%)  -0.8533* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                           -0.9991 -0.0032  0.0002  0.0002 -0.0070
                                            0.0045  0.0003  0.0355 -0.0025 -0.0048
                                           -0.0205  0.0041  0.0019 -0.0018  0.0001
                                           -0.0028 -0.0025 -0.0004
   599. (0.03072) BD*( 1) C   4 - C   5  
                ( 49.22%)   0.7015* C   4 s( 27.08%)p 2.69( 72.75%)d 0.01(  0.17%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.5203 -0.0069 -0.0003 -0.0006
                                            0.6643 -0.0063  0.0001  0.0010 -0.1514
                                           -0.0008 -0.0014  0.0003 -0.5131 -0.0031
                                           -0.0027 -0.0021  0.0116 -0.0003  0.0005
                                            0.0328  0.0034 -0.0013 -0.0054 -0.0019
                                            0.0007 -0.0204  0.0016 -0.0001 -0.0009
                                           -0.0018  0.0010 -0.0001  0.0010  0.0001
                                           -0.0044  0.0003 -0.0024 -0.0009
                ( 50.78%)  -0.7126* C   5 s( 34.99%)p 1.86( 64.97%)d 0.00(  0.05%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.5906 -0.0321 -0.0025 -0.0008
                                           -0.6708 -0.0230  0.0057  0.0011  0.1733
                                            0.0077  0.0006  0.0016  0.4108  0.0125
                                           -0.0055 -0.0001 -0.0065  0.0059  0.0002
                                           -0.0059  0.0133  0.0008 -0.0043 -0.0036
                                           -0.0003  0.0031 -0.0105 -0.0003  0.0029
                                            0.0058 -0.0010 -0.0016  0.0001 -0.0001
                                            0.0012 -0.0015 -0.0007  0.0017
   600. (0.00620) BD*( 1) C   4 - H   8  
                ( 37.25%)   0.6104* C   4 s( 23.98%)p 3.17( 75.92%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4894  0.0174  0.0000  0.0004
                                           -0.0644 -0.0025  0.0005  0.0007 -0.6298
                                           -0.0256  0.0001 -0.0024  0.5980 -0.0106
                                            0.0048  0.0006  0.0009 -0.0033  0.0006
                                            0.0000  0.0009  0.0005  0.0244  0.0053
                                            0.0000  0.0159  0.0053 -0.0013  0.0056
                                           -0.0046 -0.0014 -0.0003 -0.0005 -0.0004
                                           -0.0067  0.0022  0.0003 -0.0001
                ( 62.75%)  -0.7921* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0023 -0.0002  0.0001  0.0039
                                           -0.0011  0.0017 -0.0214  0.0045  0.0030
                                            0.0043 -0.0129 -0.0005  0.0002 -0.0005
                                           -0.0019 -0.0001 -0.0006
   601. (0.00582) BD*( 1) C   4 - H   9  
                ( 37.10%)   0.6091* C   4 s( 25.64%)p 2.90( 74.27%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5062 -0.0101 -0.0003 -0.0001
                                           -0.0838 -0.0122  0.0016  0.0028 -0.7603
                                           -0.0206 -0.0005 -0.0006 -0.3961  0.0063
                                           -0.0005  0.0022  0.0095 -0.0006 -0.0005
                                            0.0054 -0.0006 -0.0005  0.0177  0.0024
                                            0.0019 -0.0182 -0.0056 -0.0009 -0.0077
                                           -0.0012  0.0016  0.0006 -0.0003  0.0025
                                            0.0070 -0.0016  0.0010  0.0033
                ( 62.90%)  -0.7931* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0011 -0.0002  0.0001 -0.0056
                                           -0.0015  0.0013 -0.0179  0.0085  0.0020
                                           -0.0023  0.0097 -0.0006 -0.0009  0.0010
                                           -0.0012  0.0013  0.0018
   602. (0.00962) BD*( 1) C   5 - O   6  
                ( 64.83%)   0.8052* C   5 s( 31.72%)p 2.15( 68.15%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5622 -0.0333 -0.0011 -0.0024
                                           -0.0115  0.0003 -0.0003  0.0003  0.6412
                                           -0.0310 -0.0035  0.0033  0.5176 -0.0363
                                           -0.0084  0.0011  0.0020  0.0004  0.0002
                                           -0.0009 -0.0030  0.0012 -0.0185  0.0216
                                            0.0022  0.0136 -0.0096 -0.0028 -0.0039
                                            0.0040 -0.0002 -0.0035  0.0005  0.0059
                                           -0.0076  0.0019 -0.0024 -0.0045
                ( 35.17%)  -0.5930* O   6 s( 36.43%)p 1.73( 63.09%)d 0.01(  0.46%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6036 -0.0017 -0.0054 -0.0002
                                           -0.0208  0.0005 -0.0007  0.0000 -0.5763
                                            0.0150  0.0009 -0.0002 -0.5457  0.0174
                                           -0.0057  0.0027  0.0029  0.0009  0.0000
                                            0.0009 -0.0003  0.0000  0.0580  0.0119
                                            0.0000 -0.0246 -0.0101  0.0002  0.0192
                                           -0.0002  0.0004  0.0025 -0.0002 -0.0064
                                            0.0094 -0.0005  0.0003  0.0052
   603. (0.02876) BD*( 1) C   5 - N   7  
                ( 61.76%)   0.7859* C   5 s( 33.30%)p 2.00( 66.62%)d 0.00(  0.08%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5769 -0.0138 -0.0030  0.0012
                                           -0.6758  0.0247  0.0026  0.0096 -0.4484
                                            0.0200  0.0020  0.0041 -0.0856  0.0012
                                            0.0005 -0.0017 -0.0231  0.0019  0.0022
                                           -0.0066 -0.0013  0.0019 -0.0042 -0.0012
                                           -0.0009 -0.0046  0.0042  0.0003  0.0123
                                           -0.0017 -0.0011  0.0017  0.0027  0.0013
                                            0.0005 -0.0027  0.0029 -0.0031
                ( 38.24%)  -0.6184* N   7 s( 37.28%)p 1.68( 62.52%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6106  0.0019 -0.0006  0.0002
                                            0.6419 -0.0057 -0.0053 -0.0014  0.4412
                                            0.0002 -0.0027  0.0012  0.1354  0.0001
                                            0.0001  0.0014  0.0354  0.0024 -0.0007
                                            0.0080 -0.0009  0.0013  0.0090  0.0023
                                           -0.0023  0.0085  0.0035 -0.0010 -0.0198
                                           -0.0022  0.0009 -0.0019 -0.0046 -0.0036
                                           -0.0011  0.0060 -0.0010  0.0068
   604. (0.18828) BD*( 2) C   5 - N   7  
                ( 75.40%)   0.8683* C   5 s(  0.01%)p 1.00( 99.76%)d 0.00(  0.21%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.0003  0.0091  0.0008 -0.0010
                                           -0.3011 -0.0096 -0.0043 -0.0024  0.5948
                                            0.0153  0.0171  0.0036 -0.7430 -0.0150
                                           -0.0130 -0.0022  0.0165 -0.0040  0.0025
                                           -0.0208  0.0172 -0.0031 -0.0083  0.0127
                                           -0.0020 -0.0143  0.0200 -0.0031  0.0018
                                            0.0146 -0.0004 -0.0005  0.0016 -0.0087
                                           -0.0051 -0.0065 -0.0043 -0.0015
                ( 24.60%)  -0.4960* N   7 s(  0.11%)p99.99( 99.78%)d 0.93(  0.10%)
                                                  f 0.18(  0.02%)
                                            0.0000 -0.0326 -0.0019 -0.0012 -0.0003
                                           -0.2436 -0.0016 -0.0023  0.0002  0.6263
                                           -0.0013  0.0056  0.0006 -0.7390 -0.0001
                                           -0.0059 -0.0005  0.0110 -0.0011  0.0004
                                           -0.0200  0.0032 -0.0009 -0.0135  0.0021
                                            0.0000 -0.0160  0.0014 -0.0001  0.0024
                                           -0.0016  0.0000  0.0005  0.0004 -0.0084
                                           -0.0065 -0.0070 -0.0053 -0.0004
   605. (0.00738) BD*( 1) N   7 - H  11  
                ( 28.15%)   0.5306* N   7 s( 27.68%)p 2.61( 72.19%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5260 -0.0077  0.0010 -0.0004
                                            0.0515  0.0135 -0.0019  0.0001 -0.6266
                                            0.0042  0.0005  0.0013 -0.5714 -0.0035
                                            0.0020  0.0016 -0.0059  0.0010 -0.0010
                                           -0.0093  0.0029 -0.0003  0.0294  0.0034
                                           -0.0003 -0.0079 -0.0044 -0.0008  0.0120
                                            0.0001  0.0006  0.0055  0.0008 -0.0056
                                            0.0050 -0.0008  0.0027  0.0007
                ( 71.85%)  -0.8476* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                            0.9992  0.0031 -0.0005 -0.0001  0.0032
                                           -0.0018  0.0014 -0.0261  0.0033  0.0038
                                           -0.0288  0.0038  0.0032  0.0000 -0.0010
                                           -0.0034  0.0033 -0.0015
   606. (0.00510) BD*( 1) N   7 - C  12  
                ( 34.71%)   0.5892* N   7 s( 34.77%)p 1.87( 65.14%)d 0.00(  0.07%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5896 -0.0083  0.0006 -0.0002
                                            0.7241 -0.0102 -0.0046  0.0019 -0.1369
                                           -0.0182  0.0018 -0.0006 -0.3283 -0.0113
                                            0.0010 -0.0013  0.0078  0.0017  0.0002
                                            0.0129  0.0021 -0.0003 -0.0143  0.0027
                                            0.0009 -0.0129 -0.0021  0.0003  0.0109
                                           -0.0012 -0.0004  0.0044 -0.0016 -0.0007
                                           -0.0043  0.0030  0.0054 -0.0011
                ( 65.29%)  -0.8080* C  12 s( 22.17%)p 3.50( 77.64%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.4689 -0.0427 -0.0009  0.0003
                                           -0.7881  0.0422 -0.0008  0.0062  0.1781
                                           -0.0224 -0.0009  0.0009  0.3475 -0.0228
                                            0.0003 -0.0027  0.0070  0.0074 -0.0002
                                            0.0240  0.0090 -0.0012 -0.0061 -0.0013
                                            0.0001 -0.0299 -0.0066  0.0009  0.0126
                                            0.0020 -0.0002  0.0004  0.0008 -0.0017
                                            0.0030 -0.0022 -0.0009  0.0003
   607. (0.00319) BD*( 1) C  12 - H  13  
                ( 37.50%)   0.6124* C  12 s( 26.26%)p 2.80( 73.60%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5124  0.0050 -0.0004 -0.0002
                                            0.3046 -0.0067  0.0015 -0.0023  0.7149
                                            0.0171 -0.0008  0.0011 -0.3630 -0.0003
                                            0.0002 -0.0006 -0.0148  0.0012 -0.0013
                                            0.0083 -0.0030  0.0008  0.0205 -0.0010
                                            0.0004  0.0233 -0.0003 -0.0009  0.0100
                                           -0.0014 -0.0004  0.0018  0.0003 -0.0017
                                            0.0051 -0.0038 -0.0042 -0.0021
                ( 62.50%)  -0.7905* H  13 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0006 -0.0002 -0.0001  0.0024
                                           -0.0058  0.0008  0.0238 -0.0043 -0.0010
                                           -0.0073  0.0049 -0.0004  0.0016 -0.0006
                                           -0.0025 -0.0027 -0.0013
   608. (0.00211) BD*( 1) C  12 - H  14  
                ( 38.23%)   0.6183* C  12 s( 25.83%)p 2.87( 74.03%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001 -0.5082  0.0104  0.0008  0.0000
                                           -0.0990 -0.0199  0.0009 -0.0005 -0.6202
                                           -0.0104  0.0006 -0.0009 -0.5876  0.0002
                                           -0.0006 -0.0014 -0.0117  0.0003  0.0013
                                           -0.0100 -0.0002  0.0009 -0.0296  0.0025
                                           -0.0006  0.0147 -0.0006  0.0009 -0.0022
                                           -0.0011 -0.0009  0.0013 -0.0004 -0.0028
                                            0.0049 -0.0040  0.0007  0.0016
                ( 61.77%)  -0.7859* H  14 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0002 -0.0002 -0.0001 -0.0044
                                           -0.0038  0.0024 -0.0193  0.0019  0.0018
                                           -0.0124  0.0051  0.0012  0.0008  0.0002
                                            0.0032 -0.0005  0.0003
   609. (0.00374) BD*( 1) C  12 - H  15  
                ( 38.33%)   0.6191* C  12 s( 25.90%)p 2.86( 73.94%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5088  0.0072  0.0001  0.0000
                                            0.5194 -0.0075  0.0031 -0.0013 -0.2647
                                           -0.0034  0.0014 -0.0016  0.6318  0.0162
                                           -0.0007  0.0025  0.0127 -0.0024  0.0005
                                           -0.0274  0.0014 -0.0009  0.0161 -0.0014
                                            0.0000 -0.0051  0.0012 -0.0005 -0.0182
                                            0.0009  0.0013  0.0002  0.0050 -0.0028
                                            0.0038 -0.0043 -0.0011 -0.0005
                ( 61.67%)  -0.7853* H  15 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0007  0.0000 -0.0001  0.0060
                                           -0.0080  0.0006 -0.0089  0.0036 -0.0004
                                            0.0219 -0.0055 -0.0011 -0.0011  0.0031
                                           -0.0016  0.0007  0.0020
   610. (0.00192) BD*( 1) C  16 - H  17  
                ( 35.89%)   0.5991* C  16 s( 24.15%)p 3.13( 75.71%)d 0.01(  0.14%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.4914  0.0048  0.0002  0.0002
                                           -0.6694  0.0073  0.0009  0.0000 -0.0243
                                           -0.0037  0.0002  0.0007  0.5550  0.0156
                                            0.0013  0.0004 -0.0022  0.0005 -0.0004
                                            0.0278  0.0047  0.0003  0.0041  0.0001
                                           -0.0007 -0.0136  0.0000 -0.0009 -0.0195
                                            0.0018  0.0018 -0.0004 -0.0009 -0.0015
                                            0.0067  0.0001 -0.0014 -0.0001
                ( 64.11%)  -0.8007* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9998 -0.0005 -0.0002 -0.0001 -0.0101
                                            0.0054  0.0016 -0.0018 -0.0002  0.0000
                                            0.0184  0.0006 -0.0016  0.0002 -0.0035
                                            0.0000  0.0024  0.0002
   611. (0.00194) BD*( 1) C  16 - H  18  
                ( 36.22%)   0.6018* C  16 s( 24.44%)p 3.09( 75.42%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4943  0.0041  0.0006  0.0002
                                           -0.0861  0.0138  0.0023  0.0003 -0.6496
                                           -0.0108  0.0003  0.0002 -0.5697  0.0034
                                            0.0004 -0.0007  0.0080 -0.0015 -0.0021
                                            0.0012  0.0008 -0.0006 -0.0303 -0.0016
                                           -0.0007  0.0192  0.0030 -0.0004  0.0039
                                           -0.0029 -0.0006  0.0009 -0.0024 -0.0019
                                            0.0063 -0.0014  0.0004  0.0001
                ( 63.78%)  -0.7986* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0007 -0.0002 -0.0001  0.0066
                                            0.0043  0.0003 -0.0180  0.0015  0.0019
                                           -0.0102  0.0033  0.0019  0.0004  0.0007
                                            0.0035 -0.0017  0.0006
   612. (0.00140) BD*( 1) C  16 - H  19  
                ( 37.55%)   0.6128* C  16 s( 25.53%)p 2.91( 74.31%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                           -0.0002  0.5053 -0.0016 -0.0001 -0.0001
                                            0.0043 -0.0181  0.0002  0.0001 -0.7528
                                           -0.0072  0.0016  0.0005  0.4194 -0.0069
                                            0.0003 -0.0001  0.0132 -0.0006 -0.0027
                                           -0.0022 -0.0022  0.0009 -0.0240 -0.0001
                                           -0.0017 -0.0231 -0.0023 -0.0007 -0.0133
                                            0.0016  0.0009 -0.0018  0.0011  0.0003
                                           -0.0069 -0.0004 -0.0007  0.0021
                ( 62.45%)  -0.7903* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0003  0.0002  0.0003 -0.0115
                                           -0.0042  0.0007 -0.0188  0.0052  0.0027
                                            0.0039 -0.0054 -0.0011  0.0004 -0.0005
                                            0.0033  0.0022  0.0005


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) C   1 - O   2   117.6  103.6   117.8  106.4   2.5     62.2  281.8   1.6
     2. BD (   1) C   1 - N   3    92.1  231.8    94.7  228.1   4.6     89.7   52.5   1.9
     3. BD (   1) C   1 - C  16    59.0  351.2     --     --    --     120.3  172.9   1.6
     4. BD (   1) N   3 - C   4   121.4  179.7     --     --    --      56.6    1.5   2.5
     6. BD (   1) C   4 - C   5    56.2  165.2    52.4  166.9   4.0    120.4  345.1   3.4
     7. BD (   1) C   4 - H   8   133.1   86.0   131.9   84.3   1.8      --     --    --
     8. BD (   1) C   4 - H   9   118.2  262.9   116.2  263.3   2.0      --     --    --
     9. BD (   1) C   5 - O   6    49.6   88.9    52.1   91.1   3.1    133.4  267.9   3.1
    10. BD (   1) C   5 - N   7    98.8  215.0    96.4  213.5   2.9     79.9   34.9   1.3
    11. BD (   2) C   5 - N   7    98.8  215.0   137.6  116.7  89.1     42.3  291.4  92.5
    12. BD (   1) N   7 - H  11   133.8  274.0   132.5  275.8   1.9      --     --    --
    13. BD (   1) N   7 - C  12    66.8  167.9    65.0  167.8   1.9      --     --    --
    14. BD (   1) C  12 - H  13    64.3  245.9    65.3  247.9   2.1      --     --    --
    15. BD (   1) C  12 - H  14    46.7   81.7    47.5   79.4   1.9      --     --    --
    16. BD (   1) C  12 - H  15   135.9  152.8   138.3  152.4   2.4      --     --    --
    17. BD (   1) C  16 - H  17   129.2    2.6   130.9    2.3   1.7      --     --    --
    18. BD (   1) C  16 - H  18    49.6   81.7    49.5   84.0   1.7      --     --    --
    19. BD (   1) C  16 - H  19    60.2  272.2    61.4  269.0   3.0      --     --    --
    38. LP*(   1) C   1             --     --     34.5  144.7   --       --     --    --
    39. LP (   1) O   2             --     --    116.2  102.1   --       --     --    --
    40. LP (   2) O   2             --     --    105.8  200.0   --       --     --    --
    41. LP (   3) O   2             --     --    148.2  315.9   --       --     --    --
    42. LP (   1) N   3             --     --     36.3  144.6   --       --     --    --
    43. LP (   1) O   6             --     --     49.9   94.2   --       --     --    --
    44. LP (   2) O   6             --     --    103.3   13.3   --       --     --    --
    45. LP (   3) O   6             --     --     45.8  295.4   --       --     --    --
   604. BD*(   2) C   5 - N   7    98.8  215.0   137.6  116.7  89.1     42.3  291.4  92.5


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.25 kcal/mol
    (Intermolecular threshold: 0.03 kcal/mol)
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        / 55. RY*(   1) C   1                    0.71    2.16    0.050
   1. BD (   1) C   1 - O   2        /446. RY*(   1) C  16                    0.27    2.26    0.031
   1. BD (   1) C   1 - O   2        /596. BD*(   1) C   1 - C  16            0.29    1.43    0.026
   1. BD (   1) C   1 - O   2        /598. BD*(   1) N   3 - H  10            0.64    1.47    0.039
   2. BD (   1) C   1 - N   3        /157. RY*(   1) C   4                    0.72    2.02    0.048
   2. BD (   1) C   1 - N   3        /158. RY*(   2) C   4                    0.37    1.64    0.031
   2. BD (   1) C   1 - N   3        /446. RY*(   1) C  16                    0.49    2.06    0.040
   2. BD (   1) C   1 - N   3        /597. BD*(   1) N   3 - C   4            0.31    1.18    0.024
   3. BD (   1) C   1 - C  16        / 89. RY*(   1) O   2                    0.47    1.49    0.033
   3. BD (   1) C   1 - C  16        /124. RY*(   2) N   3                    0.51    1.81    0.039
   3. BD (   1) C   1 - C  16        /597. BD*(   1) N   3 - C   4            2.11    0.97    0.057
   4. BD (   1) N   3 - C   4        / 55. RY*(   1) C   1                    0.92    1.87    0.052
   4. BD (   1) N   3 - C   4        / 59. RY*(   5) C   1                    0.27    2.59    0.034
   4. BD (   1) N   3 - C   4        /191. RY*(   1) C   5                    0.27    1.91    0.028
   4. BD (   1) N   3 - C   4        /595. BD*(   1) C   1 - N   3            0.26    1.20    0.023
   4. BD (   1) N   3 - C   4        /596. BD*(   1) C   1 - C  16            0.95    1.15    0.042
   4. BD (   1) N   3 - C   4        /603. BD*(   1) C   5 - N   7            0.50    1.26    0.032
   4. BD (   1) N   3 - C   4        /604. BD*(   2) C   5 - N   7            0.37    0.74    0.023
   5. BD (   1) N   3 - H  10        / 57. RY*(   3) C   1                    1.30    2.03    0.065
   5. BD (   1) N   3 - H  10        /157. RY*(   1) C   4                    0.68    1.84    0.045
   5. BD (   1) N   3 - H  10        /594. BD*(   1) C   1 - O   2            2.33    1.16    0.066
   5. BD (   1) N   3 - H  10        /600. BD*(   1) C   4 - H   8            0.51    1.07    0.030
   6. BD (   1) C   4 - C   5        /123. RY*(   1) N   3                    0.47    1.60    0.035
   6. BD (   1) C   4 - C   5        /225. RY*(   1) O   6                    0.51    1.45    0.034
   6. BD (   1) C   4 - C   5        /259. RY*(   1) N   7                    0.67    1.86    0.045
   6. BD (   1) C   4 - C   5        /595. BD*(   1) C   1 - N   3            0.41    1.07    0.027
   6. BD (   1) C   4 - C   5        /606. BD*(   1) N   7 - C  12            2.01    1.00    0.057
   7. BD (   1) C   4 - H   8        /598. BD*(   1) N   3 - H  10            1.59    0.93    0.049
   7. BD (   1) C   4 - H   8        /603. BD*(   1) C   5 - N   7            0.43    1.01    0.026
   7. BD (   1) C   4 - H   8        /604. BD*(   2) C   5 - N   7            3.32    0.49    0.056
   8. BD (   1) C   4 - H   9        /595. BD*(   1) C   1 - N   3            1.28    0.95    0.044
   8. BD (   1) C   4 - H   9        /602. BD*(   1) C   5 - O   6            2.43    1.02    0.063
   9. BD (   1) C   5 - O   6        /157. RY*(   1) C   4                    0.39    2.16    0.037
   9. BD (   1) C   5 - O   6        /191. RY*(   1) C   5                    0.66    2.14    0.048
   9. BD (   1) C   5 - O   6        /603. BD*(   1) C   5 - N   7            0.38    1.49    0.030
   9. BD (   1) C   5 - O   6        /605. BD*(   1) N   7 - H  11            0.72    1.43    0.040
  10. BD (   1) C   5 - N   7        /157. RY*(   1) C   4                    0.43    2.01    0.037
  10. BD (   1) C   5 - N   7        /361. RY*(   1) C  12                    0.34    2.03    0.033
  10. BD (   1) C   5 - N   7        /363. RY*(   3) C  12                    0.52    2.12    0.042
  10. BD (   1) C   5 - N   7        /602. BD*(   1) C   5 - O   6            0.34    1.34    0.027
  10. BD (   1) C   5 - N   7        /606. BD*(   1) N   7 - C  12            0.29    1.21    0.024
  11. BD (   2) C   5 - N   7        /226. RY*(   2) O   6                    0.32    1.13    0.024
  11. BD (   2) C   5 - N   7        /362. RY*(   2) C  12                    0.75    1.64    0.045
  11. BD (   2) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.90    0.67    0.031
  11. BD (   2) C   5 - N   7        /600. BD*(   1) C   4 - H   8            0.70    0.74    0.029
  11. BD (   2) C   5 - N   7        /604. BD*(   2) C   5 - N   7            0.65    0.31    0.020
  11. BD (   2) C   5 - N   7        /607. BD*(   1) C  12 - H  13            1.14    0.81    0.039
  11. BD (   2) C   5 - N   7        /609. BD*(   1) C  12 - H  15            1.39    0.80    0.042
  12. BD (   1) N   7 - H  11        /192. RY*(   2) C   5                    0.70    2.44    0.052
  12. BD (   1) N   7 - H  11        /193. RY*(   3) C   5                    0.46    2.59    0.044
  12. BD (   1) N   7 - H  11        /361. RY*(   1) C  12                    0.49    1.83    0.038
  12. BD (   1) N   7 - H  11        /602. BD*(   1) C   5 - O   6            3.07    1.14    0.075
  12. BD (   1) N   7 - H  11        /608. BD*(   1) C  12 - H  14            0.45    1.11    0.028
  13. BD (   1) N   7 - C  12        /191. RY*(   1) C   5                    0.67    1.86    0.045
  13. BD (   1) N   7 - C  12        /599. BD*(   1) C   4 - C   5            1.38    1.06    0.049
  13. BD (   1) N   7 - C  12        /603. BD*(   1) C   5 - N   7            0.47    1.20    0.031
  14. BD (   1) C  12 - H  13        /603. BD*(   1) C   5 - N   7            1.18    0.94    0.043
  14. BD (   1) C  12 - H  13        /604. BD*(   2) C   5 - N   7            0.81    0.42    0.026
  15. BD (   1) C  12 - H  14        /605. BD*(   1) N   7 - H  11            1.78    0.89    0.050
  16. BD (   1) C  12 - H  15        /260. RY*(   2) N   7                    0.31    1.41    0.026
  16. BD (   1) C  12 - H  15        /603. BD*(   1) C   5 - N   7            0.72    0.95    0.033
  16. BD (   1) C  12 - H  15        /604. BD*(   2) C   5 - N   7            1.29    0.43    0.033
  17. BD (   1) C  16 - H  17        / 38. LP*(   1) C   1                    4.50    0.33    0.059
  17. BD (   1) C  16 - H  17        /595. BD*(   1) C   1 - N   3            0.64    0.89    0.030
  18. BD (   1) C  16 - H  18        / 38. LP*(   1) C   1                    3.15    0.33    0.050
  18. BD (   1) C  16 - H  18        /595. BD*(   1) C   1 - N   3            1.16    0.89    0.041
  19. BD (   1) C  16 - H  19        / 57. RY*(   3) C   1                    0.25    1.83    0.027
  19. BD (   1) C  16 - H  19        /594. BD*(   1) C   1 - O   2            2.72    0.96    0.065
  19. BD (   1) C  16 - H  19        /595. BD*(   1) C   1 - N   3            0.33    0.91    0.022
  20. CR (   1) C   1                /448. RY*(   3) C  16                    0.30   11.92    0.076
  20. CR (   1) C   1                /597. BD*(   1) N   3 - C   4            0.53   10.51    0.095
  21. CR (   1) O   2                / 55. RY*(   1) C   1                    2.62   20.04    0.290
  22. CR (   1) N   3                / 56. RY*(   2) C   1                    0.29   16.35    0.087
  22. CR (   1) N   3                / 57. RY*(   3) C   1                    0.93   15.57    0.152
  22. CR (   1) N   3                /158. RY*(   2) C   4                    0.44   15.00    0.103
  22. CR (   1) N   3                /329. RY*(   3) H  10                    0.34   16.38    0.094
  23. CR (   1) C   4                /192. RY*(   2) C   5                    0.33   11.88    0.080
  23. CR (   1) C   4                /293. RY*(   1) H   8                    0.31   11.53    0.076
  23. CR (   1) C   4                /595. BD*(   1) C   1 - N   3            0.33   10.51    0.075
  24. CR (   1) C   5                /606. BD*(   1) N   7 - C  12            0.55   10.52    0.096
  25. CR (   1) O   6                /191. RY*(   1) C   5                    2.64   20.02    0.291
  26. CR (   1) N   7                /191. RY*(   1) C   5                    0.34   15.32    0.092
  26. CR (   1) N   7                /192. RY*(   2) C   5                    1.11   15.97    0.168
  26. CR (   1) N   7                /345. RY*(   2) H  11                    0.31   16.12    0.089
  26. CR (   1) N   7                /363. RY*(   3) C  12                    0.65   15.45    0.126
  26. CR (   1) N   7                /602. BD*(   1) C   5 - O   6            0.30   14.67    0.084
  27. CR (   1) C  12                /396. RY*(   2) H  13                    0.36   11.94    0.083
  27. CR (   1) C  12                /412. RY*(   1) H  14                    0.30   11.21    0.073
  27. CR (   1) C  12                /430. RY*(   2) H  15                    0.28   12.06    0.074
  27. CR (   1) C  12                /603. BD*(   1) C   5 - N   7            0.38   10.50    0.081
  27. CR (   1) C  12                /606. BD*(   1) N   7 - C  12            0.35   10.36    0.076
  28. CR (   1) C  16                / 57. RY*(   3) C   1                    0.41   11.35    0.086
  28. CR (   1) C  16                /480. RY*(   1) H  17                    0.36   11.52    0.081
  28. CR (   1) C  16                /497. RY*(   1) H  18                    0.31   11.51    0.075
  28. CR (   1) C  16                /594. BD*(   1) C   1 - O   2            0.26   10.48    0.066
  38. LP*(   1) C   1                / 62. RY*(   8) C   1                    0.64    1.29    0.062
  38. LP*(   1) C   1                / 90. RY*(   2) O   2                    0.54    1.09    0.052
  38. LP*(   1) C   1                /610. BD*(   1) C  16 - H  17            1.20    0.59    0.057
  38. LP*(   1) C   1                /611. BD*(   1) C  16 - H  18            0.88    0.59    0.049
  39. LP (   1) O   2                / 55. RY*(   1) C   1                    7.01    1.90    0.146
  39. LP (   1) O   2                / 73. RY*(  19) C   1                    0.27    3.02    0.036
  39. LP (   1) O   2                /595. BD*(   1) C   1 - N   3            0.68    1.23    0.037
  39. LP (   1) O   2                /596. BD*(   1) C   1 - C  16            0.77    1.18    0.038
  40. LP (   2) O   2                / 38. LP*(   1) C   1                    0.29    0.23    0.013
  40. LP (   2) O   2                / 56. RY*(   2) C   1                    1.82    2.50    0.087
  40. LP (   2) O   2                /595. BD*(   1) C   1 - N   3            9.76    0.79    0.112
  40. LP (   2) O   2                /596. BD*(   1) C   1 - C  16            6.72    0.74    0.090
  41. LP (   3) O   2                / 38. LP*(   1) C   1                   70.94    0.19    0.162
  41. LP (   3) O   2                / 58. RY*(   4) C   1                    1.00    2.45    0.068
  41. LP (   3) O   2                / 62. RY*(   8) C   1                    0.51    1.48    0.038
  42. LP (   1) N   3                / 38. LP*(   1) C   1                   58.63    0.15    0.133
  42. LP (   1) N   3                / 58. RY*(   4) C   1                    0.66    2.41    0.055
  42. LP (   1) N   3                / 62. RY*(   8) C   1                    0.28    1.44    0.028
  42. LP (   1) N   3                /159. RY*(   3) C   4                    0.68    2.06    0.051
  42. LP (   1) N   3                /328. RY*(   2) H  10                    0.29    2.47    0.037
  42. LP (   1) N   3                /599. BD*(   1) C   4 - C   5            3.35    0.64    0.062
  42. LP (   1) N   3                /600. BD*(   1) C   4 - H   8            0.38    0.68    0.022
  42. LP (   1) N   3                /601. BD*(   1) C   4 - H   9            1.18    0.69    0.039
  42. LP (   1) N   3                /604. BD*(   2) C   5 - N   7            0.62    0.26    0.016
  43. LP (   1) O   6                /191. RY*(   1) C   5                    7.29    1.88    0.148
  43. LP (   1) O   6                /599. BD*(   1) C   4 - C   5            1.14    1.09    0.045
  43. LP (   1) O   6                /603. BD*(   1) C   5 - N   7            0.46    1.23    0.030
  44. LP (   2) O   6                /191. RY*(   1) C   5                    0.26    1.43    0.025
  44. LP (   2) O   6                /192. RY*(   2) C   5                    0.92    2.08    0.057
  44. LP (   2) O   6                /193. RY*(   3) C   5                    0.96    2.23    0.060
  44. LP (   2) O   6                /599. BD*(   1) C   4 - C   5            7.31    0.64    0.087
  44. LP (   2) O   6                /603. BD*(   1) C   5 - N   7            9.52    0.78    0.110
  45. LP (   3) O   6                /191. RY*(   1) C   5                    0.49    1.43    0.037
  45. LP (   3) O   6                /193. RY*(   3) C   5                    0.38    2.23    0.040
  45. LP (   3) O   6                /194. RY*(   4) C   5                    0.67    2.42    0.056
  45. LP (   3) O   6                /198. RY*(   8) C   5                    0.29    2.12    0.034
  45. LP (   3) O   6                /604. BD*(   2) C   5 - N   7           47.68    0.26    0.141
 604. BD*(   2) C   5 - N   7        /194. RY*(   4) C   5                    0.44    2.16    0.089
 604. BD*(   2) C   5 - N   7        /198. RY*(   8) C   5                    0.39    1.86    0.078
 604. BD*(   2) C   5 - N   7        /226. RY*(   2) O   6                    0.25    0.82    0.042
 604. BD*(   2) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.77    0.36    0.047
 604. BD*(   2) C   5 - N   7        /600. BD*(   1) C   4 - H   8            0.63    0.42    0.047

 from unit  1 to unit  2
   1. BD (   1) C   1 - O   2        / 52. LP*(   7)Cu  20                    0.03    1.29    0.008
   1. BD (   1) C   1 - O   2        / 54. LP*(   9)Cu  20                    0.04    1.56    0.010
   2. BD (   1) C   1 - N   3        / 52. LP*(   7)Cu  20                    0.05    1.08    0.009
   3. BD (   1) C   1 - C  16        / 51. LP*(   6)Cu  20                    0.08    0.67    0.009
   3. BD (   1) C   1 - C  16        / 52. LP*(   7)Cu  20                    0.11    0.87    0.013
   3. BD (   1) C   1 - C  16        / 53. LP*(   8)Cu  20                    0.03    0.99    0.006
   3. BD (   1) C   1 - C  16        / 54. LP*(   9)Cu  20                    0.03    1.15    0.008
   6. BD (   1) C   4 - C   5        / 51. LP*(   6)Cu  20                    0.26    0.68    0.017
   6. BD (   1) C   4 - C   5        / 53. LP*(   8)Cu  20                    0.15    0.99    0.016
   7. BD (   1) C   4 - H   8        / 51. LP*(   6)Cu  20                    0.06    0.55    0.007
   7. BD (   1) C   4 - H   8        / 52. LP*(   7)Cu  20                    0.03    0.75    0.006
   7. BD (   1) C   4 - H   8        /532. RY*(   2)Cu  20                    0.03    1.20    0.008
   9. BD (   1) C   5 - O   6        / 51. LP*(   6)Cu  20                    0.07    1.03    0.011
   9. BD (   1) C   5 - O   6        / 53. LP*(   8)Cu  20                    0.03    1.34    0.008
   9. BD (   1) C   5 - O   6        /531. RY*(   1)Cu  20                    0.16    1.56    0.020
   9. BD (   1) C   5 - O   6        /532. RY*(   2)Cu  20                    0.10    1.68    0.016
  10. BD (   1) C   5 - N   7        / 51. LP*(   6)Cu  20                    0.19    0.88    0.016
  10. BD (   1) C   5 - N   7        / 53. LP*(   8)Cu  20                    0.14    1.19    0.016
  21. CR (   1) O   2                / 52. LP*(   7)Cu  20                    0.04   19.17    0.036
  24. CR (   1) C   5                / 51. LP*(   6)Cu  20                    0.05   10.19    0.027
  24. CR (   1) C   5                / 53. LP*(   8)Cu  20                    0.09   10.50    0.039
  25. CR (   1) O   6                / 51. LP*(   6)Cu  20                    0.10   18.91    0.055
  25. CR (   1) O   6                / 53. LP*(   8)Cu  20                    0.09   19.22    0.053
  39. LP (   1) O   2                / 51. LP*(   6)Cu  20                    0.18    0.83    0.015
  39. LP (   1) O   2                / 52. LP*(   7)Cu  20                    0.35    1.03    0.024
  40. LP (   2) O   2                / 51. LP*(   6)Cu  20                    0.03    0.40    0.004
  43. LP (   1) O   6                / 51. LP*(   6)Cu  20                    1.56    0.77    0.044
  43. LP (   1) O   6                / 53. LP*(   8)Cu  20                    0.31    1.08    0.023
  43. LP (   1) O   6                /532. RY*(   2)Cu  20                    0.07    1.42    0.013
  43. LP (   1) O   6                /533. RY*(   3)Cu  20                    0.03    1.44    0.009
  44. LP (   2) O   6                / 51. LP*(   6)Cu  20                    0.58    0.32    0.017
  44. LP (   2) O   6                / 52. LP*(   7)Cu  20                    0.11    0.52    0.010
  44. LP (   2) O   6                / 54. LP*(   9)Cu  20                    0.17    0.80    0.015
  44. LP (   2) O   6                /533. RY*(   3)Cu  20                    0.08    0.99    0.011
  44. LP (   2) O   6                /549. RY*(  19)Cu  20                    0.03    0.93    0.007
  44. LP (   2) O   6                /552. RY*(  22)Cu  20                    0.03    1.36    0.008
  45. LP (   3) O   6                / 51. LP*(   6)Cu  20                    2.82    0.32    0.041
  45. LP (   3) O   6                / 52. LP*(   7)Cu  20                    0.12    0.52    0.011
  45. LP (   3) O   6                / 53. LP*(   8)Cu  20                    0.08    0.63    0.010
  45. LP (   3) O   6                /531. RY*(   1)Cu  20                    0.09    0.85    0.012
  45. LP (   3) O   6                /533. RY*(   3)Cu  20                    0.35    0.99    0.026
  45. LP (   3) O   6                /535. RY*(   5)Cu  20                    0.07    0.97    0.011
  45. LP (   3) O   6                /544. RY*(  14)Cu  20                    0.03    6.56    0.020
  45. LP (   3) O   6                /552. RY*(  22)Cu  20                    0.04    1.36    0.010
  45. LP (   3) O   6                /555. RY*(  25)Cu  20                    0.04    1.42    0.011
  45. LP (   3) O   6                /561. RY*(  31)Cu  20                    0.04    1.15    0.009
 604. BD*(   2) C   5 - N   7        / 51. LP*(   6)Cu  20                    0.07    0.06    0.006

 from unit  2 to unit  1
  31. CR (   3)Cu  20                /602. BD*(   1) C   5 - O   6            0.03    6.05    0.016
  35. CR (   7)Cu  20                /602. BD*(   1) C   5 - O   6            0.05    3.36    0.016
  48. LP (   3)Cu  20                /604. BD*(   2) C   5 - N   7            0.03    0.26    0.004
  50. LP (   5)Cu  20                /225. RY*(   1) O   6                    0.06    1.09    0.010
  50. LP (   5)Cu  20                /226. RY*(   2) O   6                    0.19    1.08    0.018
  50. LP (   5)Cu  20                /227. RY*(   3) O   6                    0.05    1.15    0.010
  50. LP (   5)Cu  20                /604. BD*(   2) C   5 - N   7            0.04    0.26    0.005

 within unit  2
       None above threshold


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C5H10N2O2)
     1. BD (   1) C   1 - O   2          0.99752    -1.38623  55(g),598(v),596(g),446(v)
                                                    54(r),52(r)
     2. BD (   1) C   1 - N   3          0.99609    -1.18413  157(v),446(v),158(v),597(g)
                                                    52(r)
     3. BD (   1) C   1 - C  16          0.99173    -0.97406  597(v),124(v),89(v),52(r)
                                                    51(r),54(r),53(r)
     4. BD (   1) N   3 - C   4          0.99356    -1.10066  596(v),55(v),603(v),604(v)
                                                    59(v),595(g),191(v)
     5. BD (   1) N   3 - H  10          0.99242    -1.01013  594(v),57(v),157(v),600(v)
     6. BD (   1) C   4 - C   5          0.98898    -0.97766  606(v),259(v),225(v),123(v)
                                                    595(v),51(r),53(r)
     7. BD (   1) C   4 - H   8          0.98191    -0.84898  604(v),598(v),603(v),51(r)
                                                    52(r),532(r)
     8. BD (   1) C   4 - H   9          0.98852    -0.85190  602(v),595(v)
     9. BD (   1) C   5 - O   6          0.99678    -1.32976  605(v),191(g),157(v),603(g)
                                                    531(r),532(r),51(r),53(r)
    10. BD (   1) C   5 - N   7          0.99578    -1.18115  363(v),157(v),602(g),361(v)
                                                    606(g),51(r),53(r)
    11. BD (   2) C   5 - N   7          0.98517    -0.67397  609(v),607(v),597(v),604(g)
                                                    362(v),600(v),226(v)
    12. BD (   1) N   7 - H  11          0.99126    -0.97799  602(v),192(v),361(v),193(v)
                                                    608(v),51(r)
    13. BD (   1) N   7 - C  12          0.99505    -1.04501  599(v),191(v),603(g)
    14. BD (   1) C  12 - H  13          0.99135    -0.78450  603(v),604(v)
    15. BD (   1) C  12 - H  14          0.99430    -0.78952  605(v)
    16. BD (   1) C  12 - H  15          0.99029    -0.78913  604(v),603(v),260(v)
    17. BD (   1) C  16 - H  17          0.97744    -0.79343  38(v),595(v)
    18. BD (   1) C  16 - H  18          0.98183    -0.79470  38(v),595(v)
    19. BD (   1) C  16 - H  19          0.99155    -0.80783  594(v),595(v),57(v)
    20. CR (   1) C   1                  0.99969   -10.51594  597(v),448(v)
    21. CR (   1) O   2                  0.99989   -19.26799  55(v),52(r)
    22. CR (   1) N   3                  0.99965   -14.54436  57(v),158(v),329(v),56(v)
    23. CR (   1) C   4                  0.99955   -10.41732  595(v),192(v),293(v)
    24. CR (   1) C   5                  0.99965   -10.49149  606(v),53(r),51(r)
    25. CR (   1) O   6                  0.99988   -19.21147  191(v),51(r),53(r)
    26. CR (   1) N   7                  0.99964   -14.50999  192(v),363(v),191(v),345(v)
                                                    602(v)
    27. CR (   1) C  12                  0.99963   -10.33700  603(v),396(v),606(g),412(v)
                                                    430(v)
    28. CR (   1) C  16                  0.99960   -10.33100  57(v),480(v),497(v),594(v)
    38. LP*(   1) C   1                  0.34204    -0.46222  610(v),611(v),62(g),90(v)
    39. LP (   1) O   2                  0.99081    -1.13111  55(v),596(v),595(v),52(r)
                                                    73(v),51(r)
    40. LP (   2) O   2                  0.95750    -0.69675  595(v),596(v),56(v),38(v)
                                                    51(r)
    41. LP (   3) O   2                  0.83509    -0.65357  38(v),58(v),62(v)
    42. LP (   1) N   3                  0.84185    -0.61686  38(v),599(v),601(v),159(v)
                                                    58(v),604(r),600(v),328(v)
                                                    62(v)
    43. LP (   1) O   6                  0.98636    -1.06931  191(v),51(r),599(v),603(v)
                                                    53(r),532(r),533(r)
    44. LP (   2) O   6                  0.94914    -0.61684  603(v),599(v),193(v),192(v)
                                                    51(r),191(v),54(r),52(r)
                                                    533(r),552(r),549(r)
    45. LP (   3) O   6                  0.82394    -0.61928  604(v),51(r),194(v),191(v)
                                                    193(v),533(r),198(v),52(r)
                                                    531(r),53(r),535(r),555(r)
                                                    552(r),561(r),544(r)
    55. RY*(   1) C   1                  0.00624     0.77308   
    56. RY*(   2) C   1                  0.00243     1.80599   
    57. RY*(   3) C   1                  0.00189     1.02325   
    58. RY*(   4) C   1                  0.00117     1.79596   
    59. RY*(   5) C   1                  0.00055     1.48442   
    60. RY*(   6) C   1                  0.00045     1.81595   
    61. RY*(   7) C   1                  0.00022     1.75023   
    62. RY*(   8) C   1                  0.00014     0.82742   
    63. RY*(   9) C   1                  0.00009     3.61117   
    64. RY*(  10) C   1                  0.00007     0.96914   
    65. RY*(  11) C   1                  0.00001     1.18126   
    66. RY*(  12) C   1                  0.00001     1.78753   
    67. RY*(  13) C   1                  0.00002     4.42044   
    68. RY*(  14) C   1                  0.00001     1.49086   
    69. RY*(  15) C   1                  0.00001     3.12237   
    70. RY*(  16) C   1                  0.00002     1.38067   
    71. RY*(  17) C   1                  0.00001     2.81604   
    72. RY*(  18) C   1                  0.00000     7.01104   
    73. RY*(  19) C   1                  0.00000     1.88618   
    74. RY*(  20) C   1                  0.00000     6.45620   
    75. RY*(  21) C   1                  0.00000     6.87535   
    76. RY*(  22) C   1                  0.00000     6.83163   
    77. RY*(  23) C   1                  0.00001     2.94170   
    78. RY*(  24) C   1                  0.00000     7.06984   
    79. RY*(  25) C   1                  0.00001     8.80358   
    80. RY*(  26) C   1                  0.00001     1.47437   
    81. RY*(  27) C   1                  0.00000     6.81205   
    82. RY*(  28) C   1                  0.00000     3.22878   
    83. RY*(  29) C   1                  0.00000     3.20437   
    84. RY*(  30) C   1                  0.00000     3.12047   
    85. RY*(  31) C   1                  0.00000     3.31509   
    86. RY*(  32) C   1                  0.00000     3.62179   
    87. RY*(  33) C   1                  0.00000     3.29907   
    88. RY*(  34) C   1                  0.00000     3.67683   
    89. RY*(   1) O   2                  0.00131     0.51820   
    90. RY*(   2) O   2                  0.00033     0.63266   
    91. RY*(   3) O   2                  0.00019     0.46913   
    92. RY*(   4) O   2                  0.00014     0.74818   
    93. RY*(   5) O   2                  0.00008     2.32640   
    94. RY*(   6) O   2                  0.00009     1.51164   
    95. RY*(   7) O   2                  0.00005     1.75069   
    96. RY*(   8) O   2                  0.00003     1.65648   
    97. RY*(   9) O   2                  0.00003     1.34698   
    98. RY*(  10) O   2                  0.00001     0.99285   
    99. RY*(  11) O   2                  0.00000     0.89404   
   100. RY*(  12) O   2                  0.00000     4.61606   
   101. RY*(  13) O   2                  0.00000     4.70134   
   102. RY*(  14) O   2                  0.00000     3.19141   
   103. RY*(  15) O   2                  0.00000    13.98123   
   104. RY*(  16) O   2                  0.00000    49.09934   
   105. RY*(  17) O   2                  0.00000     3.19691   
   106. RY*(  18) O   2                  0.00000    13.97063   
   107. RY*(  19) O   2                  0.00000     1.03263   
   108. RY*(  20) O   2                  0.00000     2.83167   
   109. RY*(  21) O   2                  0.00000    13.98670   
   110. RY*(  22) O   2                  0.00000     4.73951   
   111. RY*(  23) O   2                  0.00000     3.16065   
   112. RY*(  24) O   2                  0.00000    13.97630   
   113. RY*(  25) O   2                  0.00000     0.94094   
   114. RY*(  26) O   2                  0.00000     2.99232   
   115. RY*(  27) O   2                  0.00000    13.99835   
   116. RY*(  28) O   2                  0.00000     4.91987   
   117. RY*(  29) O   2                  0.00000     4.73057   
   118. RY*(  30) O   2                  0.00000     5.11152   
   119. RY*(  31) O   2                  0.00000     4.82638   
   120. RY*(  32) O   2                  0.00000     5.04163   
   121. RY*(  33) O   2                  0.00000     4.93523   
   122. RY*(  34) O   2                  0.00000     4.97327   
   123. RY*(   1) N   3                  0.00156     0.62292   
   124. RY*(   2) N   3                  0.00138     0.83254   
   125. RY*(   3) N   3                  0.00049     0.92049   
   126. RY*(   4) N   3                  0.00029     1.17758   
   127. RY*(   5) N   3                  0.00017     1.16751   
   128. RY*(   6) N   3                  0.00011     2.08923   
   129. RY*(   7) N   3                  0.00009     2.51919   
   130. RY*(   8) N   3                  0.00006     2.05535   
   131. RY*(   9) N   3                  0.00003     3.00429   
   132. RY*(  10) N   3                  0.00003     1.85396   
   133. RY*(  11) N   3                  0.00001     1.02619   
   134. RY*(  12) N   3                  0.00000     3.96677   
   135. RY*(  13) N   3                  0.00000     0.98612   
   136. RY*(  14) N   3                  0.00001     2.76140   
   137. RY*(  15) N   3                  0.00000     9.78073   
   138. RY*(  16) N   3                  0.00001     3.86770   
   139. RY*(  17) N   3                  0.00000    34.72426   
   140. RY*(  18) N   3                  0.00000    10.14557   
   141. RY*(  19) N   3                  0.00001     0.79423   
   142. RY*(  20) N   3                  0.00001     2.59349   
   143. RY*(  21) N   3                  0.00000    10.02249   
   144. RY*(  22) N   3                  0.00000     4.25091   
   145. RY*(  23) N   3                  0.00001     2.34345   
   146. RY*(  24) N   3                  0.00000    10.19830   
   147. RY*(  25) N   3                  0.00001     1.35552   
   148. RY*(  26) N   3                  0.00000     2.76969   
   149. RY*(  27) N   3                  0.00000     9.48247   
   150. RY*(  28) N   3                  0.00000     3.85421   
   151. RY*(  29) N   3                  0.00000     3.91283   
   152. RY*(  30) N   3                  0.00000     3.89267   
   153. RY*(  31) N   3                  0.00000     4.17123   
   154. RY*(  32) N   3                  0.00000     4.16158   
   155. RY*(  33) N   3                  0.00001     3.88241   
   156. RY*(  34) N   3                  0.00000     4.30402   
   157. RY*(   1) C   4                  0.00322     0.83177   
   158. RY*(   2) C   4                  0.00111     0.45999   
   159. RY*(   3) C   4                  0.00082     1.44627   
   160. RY*(   4) C   4                  0.00058     1.20291   
   161. RY*(   5) C   4                  0.00040     1.53443   
   162. RY*(   6) C   4                  0.00021     1.31959   
   163. RY*(   7) C   4                  0.00012     1.68420   
   164. RY*(   8) C   4                  0.00009     1.68199   
   165. RY*(   9) C   4                  0.00006     2.17128   
   166. RY*(  10) C   4                  0.00004     1.85004   
   167. RY*(  11) C   4                  0.00001     1.72891   
   168. RY*(  12) C   4                  0.00001     1.56109   
   169. RY*(  13) C   4                  0.00001     1.91625   
   170. RY*(  14) C   4                  0.00001     2.06751   
   171. RY*(  15) C   4                  0.00000     5.66017   
   172. RY*(  16) C   4                  0.00001     1.59689   
   173. RY*(  17) C   4                  0.00000    19.62094   
   174. RY*(  18) C   4                  0.00000     6.70930   
   175. RY*(  19) C   4                  0.00001     1.97680   
   176. RY*(  20) C   4                  0.00001     2.54922   
   177. RY*(  21) C   4                  0.00000     6.76052   
   178. RY*(  22) C   4                  0.00001     1.55741   
   179. RY*(  23) C   4                  0.00001     2.55996   
   180. RY*(  24) C   4                  0.00000     6.79405   
   181. RY*(  25) C   4                  0.00001     3.15721   
   182. RY*(  26) C   4                  0.00000     2.21993   
   183. RY*(  27) C   4                  0.00000     6.15763   
   184. RY*(  28) C   4                  0.00000     3.46326   
   185. RY*(  29) C   4                  0.00000     3.34453   
   186. RY*(  30) C   4                  0.00000     3.49017   
   187. RY*(  31) C   4                  0.00000     3.56470   
   188. RY*(  32) C   4                  0.00000     3.54879   
   189. RY*(  33) C   4                  0.00000     3.33366   
   190. RY*(  34) C   4                  0.00000     3.45665   
   191. RY*(   1) C   5                  0.00715     0.81125   
   192. RY*(   2) C   5                  0.00270     1.45842   
   193. RY*(   3) C   5                  0.00197     1.61075   
   194. RY*(   4) C   5                  0.00151     1.80383   
   195. RY*(   5) C   5                  0.00059     1.08747   
   196. RY*(   6) C   5                  0.00043     1.87929   
   197. RY*(   7) C   5                  0.00030     1.31894   
   198. RY*(   8) C   5                  0.00019     1.49874   
   199. RY*(   9) C   5                  0.00012     1.67008   
   200. RY*(  10) C   5                  0.00007     1.65552   
   201. RY*(  11) C   5                  0.00004     2.70199   
   202. RY*(  12) C   5                  0.00004     1.85885   
   203. RY*(  13) C   5                  0.00002     3.57351   
   204. RY*(  14) C   5                  0.00003     3.05359   
   205. RY*(  15) C   5                  0.00000     6.99389   
   206. RY*(  16) C   5                  0.00000     5.30746   
   207. RY*(  17) C   5                  0.00000     1.00122   
   208. RY*(  18) C   5                  0.00000     7.16716   
   209. RY*(  19) C   5                  0.00000     2.53897   
   210. RY*(  20) C   5                  0.00000     7.61016   
   211. RY*(  21) C   5                  0.00000     7.00257   
   212. RY*(  22) C   5                  0.00000     1.58150   
   213. RY*(  23) C   5                  0.00001     3.15462   
   214. RY*(  24) C   5                  0.00000     7.14616   
   215. RY*(  25) C   5                  0.00001     1.99403   
   216. RY*(  26) C   5                  0.00000     2.91805   
   217. RY*(  27) C   5                  0.00000     6.83958   
   218. RY*(  28) C   5                  0.00000     3.29913   
   219. RY*(  29) C   5                  0.00000     3.38633   
   220. RY*(  30) C   5                  0.00000     3.41825   
   221. RY*(  31) C   5                  0.00000     3.71412   
   222. RY*(  32) C   5                  0.00000     3.75021   
   223. RY*(  33) C   5                  0.00000     3.72655   
   224. RY*(  34) C   5                  0.00000     3.65368   
   225. RY*(   1) O   6                  0.00159     0.47439   
   226. RY*(   2) O   6                  0.00114     0.45558   
   227. RY*(   3) O   6                  0.00029     0.52899   
   228. RY*(   4) O   6                  0.00012     1.12833   
   229. RY*(   5) O   6                  0.00007     1.71241   
   230. RY*(   6) O   6                  0.00008     1.30390   
   231. RY*(   7) O   6                  0.00005     1.92419   
   232. RY*(   8) O   6                  0.00006     1.32765   
   233. RY*(   9) O   6                  0.00006     1.32348   
   234. RY*(  10) O   6                  0.00003     3.26188   
   235. RY*(  11) O   6                  0.00002     2.57590   
   236. RY*(  12) O   6                  0.00001     1.35542   
   237. RY*(  13) O   6                  0.00000    49.32036   
   238. RY*(  14) O   6                  0.00000     3.18916   
   239. RY*(  15) O   6                  0.00000    14.07951   
   240. RY*(  16) O   6                  0.00000     4.45807   
   241. RY*(  17) O   6                  0.00000     3.19869   
   242. RY*(  18) O   6                  0.00000    13.96744   
   243. RY*(  19) O   6                  0.00000     4.93715   
   244. RY*(  20) O   6                  0.00000     2.38083   
   245. RY*(  21) O   6                  0.00000    13.74825   
   246. RY*(  22) O   6                  0.00001     1.43421   
   247. RY*(  23) O   6                  0.00000     2.89993   
   248. RY*(  24) O   6                  0.00000    13.99229   
   249. RY*(  25) O   6                  0.00000     4.05206   
   250. RY*(  26) O   6                  0.00000     3.22883   
   251. RY*(  27) O   6                  0.00000    14.02737   
   252. RY*(  28) O   6                  0.00000     5.05170   
   253. RY*(  29) O   6                  0.00000     4.84205   
   254. RY*(  30) O   6                  0.00000     5.04930   
   255. RY*(  31) O   6                  0.00000     4.47121   
   256. RY*(  32) O   6                  0.00000     5.01244   
   257. RY*(  33) O   6                  0.00000     4.91743   
   258. RY*(  34) O   6                  0.00000     4.59960   
   259. RY*(   1) N   7                  0.00136     0.88598   
   260. RY*(   2) N   7                  0.00122     0.62213   
   261. RY*(   3) N   7                  0.00029     2.22089   
   262. RY*(   4) N   7                  0.00027     1.35816   
   263. RY*(   5) N   7                  0.00018     1.42868   
   264. RY*(   6) N   7                  0.00013     1.50921   
   265. RY*(   7) N   7                  0.00008     2.33381   
   266. RY*(   8) N   7                  0.00005     2.08762   
   267. RY*(   9) N   7                  0.00003     3.10128   
   268. RY*(  10) N   7                  0.00002     2.43861   
   269. RY*(  11) N   7                  0.00001     0.80331   
   270. RY*(  12) N   7                  0.00000     3.96243   
   271. RY*(  13) N   7                  0.00000     1.03868   
   272. RY*(  14) N   7                  0.00000     2.37933   
   273. RY*(  15) N   7                  0.00000     9.23466   
   274. RY*(  16) N   7                  0.00000     4.23360   
   275. RY*(  17) N   7                  0.00000     2.30386   
   276. RY*(  18) N   7                  0.00000     9.59057   
   277. RY*(  19) N   7                  0.00000    34.76531   
   278. RY*(  20) N   7                  0.00000     2.71798   
   279. RY*(  21) N   7                  0.00000     9.61934   
   280. RY*(  22) N   7                  0.00000     0.61435   
   281. RY*(  23) N   7                  0.00000     4.02012   
   282. RY*(  24) N   7                  0.00000    10.01139   
   283. RY*(  25) N   7                  0.00000     1.64679   
   284. RY*(  26) N   7                  0.00000     2.82378   
   285. RY*(  27) N   7                  0.00000     9.72489   
   286. RY*(  28) N   7                  0.00000     3.60664   
   287. RY*(  29) N   7                  0.00000     4.04071   
   288. RY*(  30) N   7                  0.00000     3.94145   
   289. RY*(  31) N   7                  0.00000     4.06856   
   290. RY*(  32) N   7                  0.00000     4.11911   
   291. RY*(  33) N   7                  0.00000     4.16920   
   292. RY*(  34) N   7                  0.00000     3.81025   
   293. RY*(   1) H   8                  0.00043     1.11077   
   294. RY*(   2) H   8                  0.00021     0.70182   
   295. RY*(   3) H   8                  0.00019     0.85077   
   296. RY*(   4) H   8                  0.00008     1.73059   
   297. RY*(   5) H   8                  0.00004     2.02868   
   298. RY*(   6) H   8                  0.00005     1.67399   
   299. RY*(   7) H   8                  0.00001     1.11868   
   300. RY*(   8) H   8                  0.00000     1.67205   
   301. RY*(   9) H   8                  0.00000     8.23231   
   302. RY*(  10) H   8                  0.00000     8.11847   
   303. RY*(  11) H   8                  0.00001     2.91823   
   304. RY*(  12) H   8                  0.00000     8.25909   
   305. RY*(  13) H   8                  0.00001     3.45134   
   306. RY*(  14) H   8                  0.00001     3.43704   
   307. RY*(  15) H   8                  0.00000     3.76459   
   308. RY*(  16) H   8                  0.00000     3.55405   
   309. RY*(  17) H   8                  0.00000     3.63559   
   310. RY*(   1) H   9                  0.00029     1.10676   
   311. RY*(   2) H   9                  0.00016     0.63796   
   312. RY*(   3) H   9                  0.00009     0.85690   
   313. RY*(   4) H   9                  0.00008     1.62572   
   314. RY*(   5) H   9                  0.00005     2.85762   
   315. RY*(   6) H   9                  0.00003     2.16370   
   316. RY*(   7) H   9                  0.00001     0.96346   
   317. RY*(   8) H   9                  0.00001     3.31998   
   318. RY*(   9) H   9                  0.00000     8.09031   
   319. RY*(  10) H   9                  0.00001     1.15781   
   320. RY*(  11) H   9                  0.00000     7.79050   
   321. RY*(  12) H   9                  0.00000     7.38224   
   322. RY*(  13) H   9                  0.00000     3.64524   
   323. RY*(  14) H   9                  0.00000     3.26632   
   324. RY*(  15) H   9                  0.00000     3.78089   
   325. RY*(  16) H   9                  0.00000     3.71451   
   326. RY*(  17) H   9                  0.00000     3.42405   
   327. RY*(   1) H  10                  0.00039     0.82371   
   328. RY*(   2) H  10                  0.00026     1.84936   
   329. RY*(   3) H  10                  0.00021     1.83537   
   330. RY*(   4) H  10                  0.00013     0.62074   
   331. RY*(   5) H  10                  0.00005     0.87194   
   332. RY*(   6) H  10                  0.00003     2.43622   
   333. RY*(   7) H  10                  0.00002     3.52038   
   334. RY*(   8) H  10                  0.00002     0.92010   
   335. RY*(   9) H  10                  0.00000     8.41676   
   336. RY*(  10) H  10                  0.00000     1.59113   
   337. RY*(  11) H  10                  0.00000     8.05251   
   338. RY*(  12) H  10                  0.00000     7.79854   
   339. RY*(  13) H  10                  0.00000     3.51271   
   340. RY*(  14) H  10                  0.00000     3.21643   
   341. RY*(  15) H  10                  0.00000     3.67874   
   342. RY*(  16) H  10                  0.00000     3.76561   
   343. RY*(  17) H  10                  0.00000     3.30599   
   344. RY*(   1) H  11                  0.00035     0.83102   
   345. RY*(   2) H  11                  0.00024     1.60679   
   346. RY*(   3) H  11                  0.00022     1.51523   
   347. RY*(   4) H  11                  0.00011     1.15381   
   348. RY*(   5) H  11                  0.00005     1.36206   
   349. RY*(   6) H  11                  0.00005     0.97663   
   350. RY*(   7) H  11                  0.00002     3.55920   
   351. RY*(   8) H  11                  0.00001     1.87596   
   352. RY*(   9) H  11                  0.00000     8.15020   
   353. RY*(  10) H  11                  0.00000     7.78585   
   354. RY*(  11) H  11                  0.00000     1.61091   
   355. RY*(  12) H  11                  0.00000     8.14811   
   356. RY*(  13) H  11                  0.00000     3.42799   
   357. RY*(  14) H  11                  0.00000     3.49542   
   358. RY*(  15) H  11                  0.00000     3.81312   
   359. RY*(  16) H  11                  0.00000     3.58539   
   360. RY*(  17) H  11                  0.00000     3.59244   
   361. RY*(   1) C  12                  0.00122     0.85263   
   362. RY*(   2) C  12                  0.00082     0.97075   
   363. RY*(   3) C  12                  0.00060     0.93707   
   364. RY*(   4) C  12                  0.00006     1.49959   
   365. RY*(   5) C  12                  0.00004     1.34913   
   366. RY*(   6) C  12                  0.00000     1.23203   
   367. RY*(   7) C  12                  0.00001     0.40857   
   368. RY*(   8) C  12                  0.00001     1.75342   
   369. RY*(   9) C  12                  0.00000     1.37429   
   370. RY*(  10) C  12                  0.00000    22.83175   
   371. RY*(  11) C  12                  0.00000     1.83622   
   372. RY*(  12) C  12                  0.00000     1.52153   
   373. RY*(  13) C  12                  0.00000     0.66251   
   374. RY*(  14) C  12                  0.00000     2.15628   
   375. RY*(  15) C  12                  0.00000     6.07804   
   376. RY*(  16) C  12                  0.00000     1.61162   
   377. RY*(  17) C  12                  0.00001     2.23172   
   378. RY*(  18) C  12                  0.00000     6.26270   
   379. RY*(  19) C  12                  0.00001     1.42025   
   380. RY*(  20) C  12                  0.00000     2.34198   
   381. RY*(  21) C  12                  0.00000     6.42902   
   382. RY*(  22) C  12                  0.00001     1.27851   
   383. RY*(  23) C  12                  0.00000     2.26844   
   384. RY*(  24) C  12                  0.00000     6.19660   
   385. RY*(  25) C  12                  0.00001     1.37050   
   386. RY*(  26) C  12                  0.00000     2.10382   
   387. RY*(  27) C  12                  0.00000     5.82290   
   388. RY*(  28) C  12                  0.00000     3.64729   
   389. RY*(  29) C  12                  0.00000     3.49273   
   390. RY*(  30) C  12                  0.00000     3.64283   
   391. RY*(  31) C  12                  0.00000     3.67808   
   392. RY*(  32) C  12                  0.00000     3.64220   
   393. RY*(  33) C  12                  0.00000     3.56636   
   394. RY*(  34) C  12                  0.00000     3.52716   
   395. RY*(   1) H  13                  0.00018     0.79343   
   396. RY*(   2) H  13                  0.00012     1.60565   
   397. RY*(   3) H  13                  0.00005     0.84547   
   398. RY*(   4) H  13                  0.00006     2.48824   
   399. RY*(   5) H  13                  0.00000     2.93608   
   400. RY*(   6) H  13                  0.00000     7.04612   
   401. RY*(   7) H  13                  0.00001     0.80174   
   402. RY*(   8) H  13                  0.00000     3.55049   
   403. RY*(   9) H  13                  0.00001     2.23209   
   404. RY*(  10) H  13                  0.00000     7.67830   
   405. RY*(  11) H  13                  0.00000     1.05515   
   406. RY*(  12) H  13                  0.00000     6.81102   
   407. RY*(  13) H  13                  0.00000     3.76989   
   408. RY*(  14) H  13                  0.00000     3.36004   
   409. RY*(  15) H  13                  0.00000     3.83466   
   410. RY*(  16) H  13                  0.00000     3.77049   
   411. RY*(  17) H  13                  0.00000     3.52358   
   412. RY*(   1) H  14                  0.00032     0.86872   
   413. RY*(   2) H  14                  0.00011     1.39885   
   414. RY*(   3) H  14                  0.00007     2.07744   
   415. RY*(   4) H  14                  0.00006     1.61676   
   416. RY*(   5) H  14                  0.00004     1.66111   
   417. RY*(   6) H  14                  0.00002     1.29497   
   418. RY*(   7) H  14                  0.00002     1.65505   
   419. RY*(   8) H  14                  0.00000     2.37638   
   420. RY*(   9) H  14                  0.00000     7.94219   
   421. RY*(  10) H  14                  0.00000     7.76901   
   422. RY*(  11) H  14                  0.00000     1.63817   
   423. RY*(  12) H  14                  0.00000     7.94371   
   424. RY*(  13) H  14                  0.00000     3.54234   
   425. RY*(  14) H  14                  0.00000     3.57684   
   426. RY*(  15) H  14                  0.00000     3.90578   
   427. RY*(  16) H  14                  0.00000     3.62525   
   428. RY*(  17) H  14                  0.00000     3.81053   
   429. RY*(   1) H  15                  0.00019     0.84649   
   430. RY*(   2) H  15                  0.00012     1.72518   
   431. RY*(   3) H  15                  0.00009     1.90557   
   432. RY*(   4) H  15                  0.00004     0.91439   
   433. RY*(   5) H  15                  0.00000     3.22026   
   434. RY*(   6) H  15                  0.00000     7.41817   
   435. RY*(   7) H  15                  0.00001     0.86043   
   436. RY*(   8) H  15                  0.00001     2.70091   
   437. RY*(   9) H  15                  0.00000     6.45951   
   438. RY*(  10) H  15                  0.00001     1.07332   
   439. RY*(  11) H  15                  0.00000     3.40134   
   440. RY*(  12) H  15                  0.00000     7.40679   
   441. RY*(  13) H  15                  0.00000     3.47389   
   442. RY*(  14) H  15                  0.00000     3.81371   
   443. RY*(  15) H  15                  0.00000     3.64829   
   444. RY*(  16) H  15                  0.00000     3.48962   
   445. RY*(  17) H  15                  0.00000     3.73315   
   446. RY*(   1) C  16                  0.00100     0.87705   
   447. RY*(   2) C  16                  0.00036     0.68382   
   448. RY*(   3) C  16                  0.00033     1.39985   
   449. RY*(   4) C  16                  0.00015     1.08244   
   450. RY*(   5) C  16                  0.00011     1.42920   
   451. RY*(   6) C  16                  0.00006     1.29892   
   452. RY*(   7) C  16                  0.00000     0.52526   
   453. RY*(   8) C  16                  0.00001     0.80458   
   454. RY*(   9) C  16                  0.00000     2.51227   
   455. RY*(  10) C  16                  0.00000    22.76350   
   456. RY*(  11) C  16                  0.00000     0.59245   
   457. RY*(  12) C  16                  0.00000     2.60673   
   458. RY*(  13) C  16                  0.00001     1.16068   
   459. RY*(  14) C  16                  0.00000     1.70169   
   460. RY*(  15) C  16                  0.00000     6.38542   
   461. RY*(  16) C  16                  0.00001     0.82256   
   462. RY*(  17) C  16                  0.00000     1.87280   
   463. RY*(  18) C  16                  0.00000     6.56938   
   464. RY*(  19) C  16                  0.00000     0.50082   
   465. RY*(  20) C  16                  0.00000     2.12560   
   466. RY*(  21) C  16                  0.00000     6.88759   
   467. RY*(  22) C  16                  0.00001     2.38135   
   468. RY*(  23) C  16                  0.00000     1.95552   
   469. RY*(  24) C  16                  0.00000     6.89526   
   470. RY*(  25) C  16                  0.00001     0.94010   
   471. RY*(  26) C  16                  0.00000     1.56400   
   472. RY*(  27) C  16                  0.00000     6.36716   
   473. RY*(  28) C  16                  0.00000     3.59311   
   474. RY*(  29) C  16                  0.00000     3.52214   
   475. RY*(  30) C  16                  0.00000     3.59816   
   476. RY*(  31) C  16                  0.00000     3.63777   
   477. RY*(  32) C  16                  0.00000     3.55153   
   478. RY*(  33) C  16                  0.00000     3.55165   
   479. RY*(  34) C  16                  0.00000     3.51599   
   480. RY*(   1) H  17                  0.00021     1.19395   
   481. RY*(   2) H  17                  0.00013     1.32565   
   482. RY*(   3) H  17                  0.00007     1.13146   
   483. RY*(   4) H  17                  0.00005     2.54306   
   484. RY*(   5) H  17                  0.00003     1.24967   
   485. RY*(   6) H  17                  0.00002     2.57483   
   486. RY*(   7) H  17                  0.00001     0.83028   
   487. RY*(   8) H  17                  0.00000     1.42160   
   488. RY*(   9) H  17                  0.00000     6.81834   
   489. RY*(  10) H  17                  0.00000     2.77739   
   490. RY*(  11) H  17                  0.00000     8.16869   
   491. RY*(  12) H  17                  0.00000     7.97130   
   492. RY*(  13) H  17                  0.00000     3.62197   
   493. RY*(  14) H  17                  0.00000     3.66118   
   494. RY*(  15) H  17                  0.00000     3.57349   
   495. RY*(  16) H  17                  0.00000     3.55830   
   496. RY*(  17) H  17                  0.00000     3.61054   
   497. RY*(   1) H  18                  0.00025     1.18069   
   498. RY*(   2) H  18                  0.00013     1.06436   
   499. RY*(   3) H  18                  0.00008     1.39532   
   500. RY*(   4) H  18                  0.00006     2.60882   
   501. RY*(   5) H  18                  0.00002     2.22159   
   502. RY*(   6) H  18                  0.00002     1.61566   
   503. RY*(   7) H  18                  0.00000     0.97886   
   504. RY*(   8) H  18                  0.00000     1.45818   
   505. RY*(   9) H  18                  0.00000     8.15609   
   506. RY*(  10) H  18                  0.00000     2.24479   
   507. RY*(  11) H  18                  0.00000     7.34381   
   508. RY*(  12) H  18                  0.00000     7.78714   
   509. RY*(  13) H  18                  0.00000     3.54427   
   510. RY*(  14) H  18                  0.00000     3.45700   
   511. RY*(  15) H  18                  0.00000     3.70828   
   512. RY*(  16) H  18                  0.00000     3.51343   
   513. RY*(  17) H  18                  0.00000     3.71883   
   514. RY*(   1) H  19                  0.00023     1.02547   
   515. RY*(   2) H  19                  0.00012     1.42742   
   516. RY*(   3) H  19                  0.00005     1.22966   
   517. RY*(   4) H  19                  0.00006     2.60309   
   518. RY*(   5) H  19                  0.00003     2.85984   
   519. RY*(   6) H  19                  0.00003     1.43288   
   520. RY*(   7) H  19                  0.00003     2.33752   
   521. RY*(   8) H  19                  0.00000     1.05337   
   522. RY*(   9) H  19                  0.00000     8.24521   
   523. RY*(  10) H  19                  0.00000     7.36026   
   524. RY*(  11) H  19                  0.00001     1.08598   
   525. RY*(  12) H  19                  0.00000     7.36294   
   526. RY*(  13) H  19                  0.00000     3.65914   
   527. RY*(  14) H  19                  0.00000     3.30292   
   528. RY*(  15) H  19                  0.00000     3.86294   
   529. RY*(  16) H  19                  0.00000     3.74965   
   530. RY*(  17) H  19                  0.00000     3.43540   
   594. BD*(   1) C   1 - O   2          0.00965     0.15267   
   595. BD*(   1) C   1 - N   3          0.03029     0.09717   
   596. BD*(   1) C   1 - C  16          0.01668     0.04596   
   597. BD*(   1) N   3 - C   4          0.01052    -0.00307   
   598. BD*(   1) N   3 - H  10          0.00618     0.08072   
   599. BD*(   1) C   4 - C   5          0.03072     0.01928   
   600. BD*(   1) C   4 - H   8          0.00620     0.06366   
   601. BD*(   1) C   4 - H   9          0.00582     0.07288   
   602. BD*(   1) C   5 - O   6          0.00962     0.16353   
   603. BD*(   1) C   5 - N   7          0.02876     0.15854   
   604. BD*(   2) C   5 - N   7          0.18828    -0.36085  597(v),600(v),194(g),198(g)
                                                    226(v),51(r)
   605. BD*(   1) N   7 - H  11          0.00738     0.09747   
   606. BD*(   1) N   7 - C  12          0.00510     0.02667   
   607. BD*(   1) C  12 - H  13          0.00319     0.13913   
   608. BD*(   1) C  12 - H  14          0.00211     0.13242   
   609. BD*(   1) C  12 - H  15          0.00374     0.12898   
   610. BD*(   1) C  16 - H  17          0.00192     0.12474   
   611. BD*(   1) C  16 - H  18          0.00194     0.12519   
   612. BD*(   1) C  16 - H  19          0.00140     0.11532   
       -------------------------------
              Total Lewis   34.20342  ( 97.7906%)
        Valence non-Lewis    0.71153  (  2.0343%)
        Rydberg non-Lewis    0.06123  (  0.1751%)
       -------------------------------
            Total unit  1   34.97618  (100.0000%)
           Charge unit  1    0.02382

 Molecular unit  2  (Cu)
    29. CR (   1)Cu  20                  1.00000  -322.67165   
    30. CR (   2)Cu  20                  1.00000   -38.46999   
    31. CR (   3)Cu  20                  0.99994    -5.88493  602(r)
    32. CR (   4)Cu  20                  1.00000   -34.25649   
    33. CR (   5)Cu  20                  1.00000    -3.19365   
    34. CR (   6)Cu  20                  1.00000   -34.25618   
    35. CR (   7)Cu  20                  0.99994    -3.19341  602(r)
    36. CR (   8)Cu  20                  1.00000   -34.25591   
    37. CR (   9)Cu  20                  0.99998    -3.19244   
    46. LP (   1)Cu  20                  0.99995    -0.62171   
    47. LP (   2)Cu  20                  0.99992    -0.62203   
    48. LP (   3)Cu  20                  0.99986    -0.62134  604(r)
    49. LP (   4)Cu  20                  0.99986    -0.62079   
    50. LP (   5)Cu  20                  0.99759    -0.62058  226(r),225(r),227(r),604(r)
    51. LP*(   6)Cu  20                  0.02186    -0.29911   
    52. LP*(   7)Cu  20                  0.00223    -0.10082   
    53. LP*(   8)Cu  20                  0.00114     0.01148   
    54. LP*(   9)Cu  20                  0.00053     0.17835   
   531. RY*(   1)Cu  20                  0.00034     0.23182   
   532. RY*(   2)Cu  20                  0.00023     0.35373   
   533. RY*(   3)Cu  20                  0.00017     0.37514   
   534. RY*(   4)Cu  20                  0.00010     0.49568   
   535. RY*(   5)Cu  20                  0.00005     0.35137   
   536. RY*(   6)Cu  20                  0.00002     0.38542   
   537. RY*(   7)Cu  20                  0.00000    13.41516   
   538. RY*(   8)Cu  20                  0.00000    38.47935   
   539. RY*(   9)Cu  20                  0.00000   575.24698   
   540. RY*(  10)Cu  20                  0.00000   553.27021   
   541. RY*(  11)Cu  20                  0.00000     2.58278   
   542. RY*(  12)Cu  20                  0.00000    13.42568   
   543. RY*(  13)Cu  20                  0.00000    38.47792   
   544. RY*(  14)Cu  20                  0.00000     5.94496   
   545. RY*(  15)Cu  20                  0.00000    62.68489   
   546. RY*(  16)Cu  20                  0.00000     1.94373   
   547. RY*(  17)Cu  20                  0.00000    13.39108   
   548. RY*(  18)Cu  20                  0.00000    38.47989   
   549. RY*(  19)Cu  20                  0.00000     0.31213   
   550. RY*(  20)Cu  20                  0.00000     2.36216   
   551. RY*(  21)Cu  20                  0.00000     6.30373   
   552. RY*(  22)Cu  20                  0.00001     0.73856   
   553. RY*(  23)Cu  20                  0.00000     2.21805   
   554. RY*(  24)Cu  20                  0.00000     6.30636   
   555. RY*(  25)Cu  20                  0.00000     0.80040   
   556. RY*(  26)Cu  20                  0.00000     2.35815   
   557. RY*(  27)Cu  20                  0.00000     6.29296   
   558. RY*(  28)Cu  20                  0.00000     1.97888   
   559. RY*(  29)Cu  20                  0.00000     2.46187   
   560. RY*(  30)Cu  20                  0.00000     6.30019   
   561. RY*(  31)Cu  20                  0.00000     0.52795   
   562. RY*(  32)Cu  20                  0.00000     2.28975   
   563. RY*(  33)Cu  20                  0.00000     6.30450   
   564. RY*(  34)Cu  20                  0.00000     1.36122   
   565. RY*(  35)Cu  20                  0.00000     4.31825   
   566. RY*(  36)Cu  20                  0.00000    13.38484   
   567. RY*(  37)Cu  20                  0.00000     1.25161   
   568. RY*(  38)Cu  20                  0.00000     4.31641   
   569. RY*(  39)Cu  20                  0.00000    13.38539   
   570. RY*(  40)Cu  20                  0.00000     1.46174   
   571. RY*(  41)Cu  20                  0.00000     4.34311   
   572. RY*(  42)Cu  20                  0.00000    13.38926   
   573. RY*(  43)Cu  20                  0.00000     1.46600   
   574. RY*(  44)Cu  20                  0.00000     4.31370   
   575. RY*(  45)Cu  20                  0.00000    13.38414   
   576. RY*(  46)Cu  20                  0.00000     1.34342   
   577. RY*(  47)Cu  20                  0.00000     4.33893   
   578. RY*(  48)Cu  20                  0.00000    13.38962   
   579. RY*(  49)Cu  20                  0.00000     1.38709   
   580. RY*(  50)Cu  20                  0.00000     4.36587   
   581. RY*(  51)Cu  20                  0.00000    13.39554   
   582. RY*(  52)Cu  20                  0.00000     1.33778   
   583. RY*(  53)Cu  20                  0.00000     4.36243   
   584. RY*(  54)Cu  20                  0.00000    13.39289   
   585. RY*(  55)Cu  20                  0.00000     5.78161   
   586. RY*(  56)Cu  20                  0.00000     5.77705   
   587. RY*(  57)Cu  20                  0.00000     5.78779   
   588. RY*(  58)Cu  20                  0.00000     5.78489   
   589. RY*(  59)Cu  20                  0.00000     5.77672   
   590. RY*(  60)Cu  20                  0.00000     5.78248   
   591. RY*(  61)Cu  20                  0.00000     5.78780   
   592. RY*(  62)Cu  20                  0.00000     5.78460   
   593. RY*(  63)Cu  20                  0.00000     5.78074   
       -------------------------------
              Total Lewis   13.99704  ( 99.8095%)
        Valence non-Lewis    0.02577  (  0.1837%)
        Rydberg non-Lewis    0.00095  (  0.0068%)
       -------------------------------
            Total unit  2   14.02375  (100.0000%)
           Charge unit  2    0.47625
 Sorting of NBOs:                   29   30   32   34   36   21   25   22   26   20
 Sorting of NBOs:                   24   23   27   28   31   33   35   37    1    9
 Sorting of NBOs:                    2   10   39    4   43   13    5   12    6    3
 Sorting of NBOs:                    8    7   19   18   17   15   16   14   40   11
 Sorting of NBOs:                   41   47   46   48   49   50   45   42   44   38
 Sorting of NBOs:                  604   51   52  597   53  599  606  596  600  601
 Sorting of NBOs:                  598  595  605  612  610  611  609  608  607  594
 Sorting of NBOs:                  603  602   54  531  549  535  532  533  536  367
 Sorting of NBOs:                  226  158   91  225  534  464   89  452  561  227
 Sorting of NBOs:                  456  280  330  260  123   90  311  373  447  294
 Sorting of NBOs:                  552   92   55  395  141  555  401  269  453  191
 Sorting of NBOs:                  461  327   62  486  344  157  124  397  429  295
 Sorting of NBOs:                  361  312  435  412  331  446  259   99  432  334
 Sorting of NBOs:                  125  363  470  113  316   64  362  349  503  135
 Sorting of NBOs:                   98  207   57  514  133  107  271  521  405  498
 Sorting of NBOs:                  438  449  524  195  310  293  299  228  482  347
 Sorting of NBOs:                  319  458  127  126  497   65  480  160  516  366
 Sorting of NBOs:                  484  567  382  417  451  230  197  162  233  481
 Sorting of NBOs:                  232  582  576   97  365  236  147  262  564  348
 Sorting of NBOs:                  385  369   70  579  499  413  448  379  487  515
 Sorting of NBOs:                  263  450  519  246  159  504  192  570  573   80
 Sorting of NBOs:                   59   68  198  364  264   94  346  372  161  178
 Sorting of NBOs:                  168  471  212  336  172  396  345  193  354  376
 Sorting of NBOs:                  502  415  313  422  283  418  200   96  416  199
 Sorting of NBOs:                  300  298  164  163  459  229  430  167  296   61
 Sorting of NBOs:                   95  368   66   58  194   56   60  329  371  328
 Sorting of NBOs:                  166  132  202  462  351  196   73  431  169  231
 Sorting of NBOs:                  546  468  175  558  215  297  130  170  414  266
 Sorting of NBOs:                  128  386  465  374  315  165  553  182  261  501
 Sorting of NBOs:                  377  403  506  383  562  275   93  265  520  380
 Sorting of NBOs:                  145  556  550  419  272  244  467  332  268  559
 Sorting of NBOs:                  398  454  129  209  483  176  179  485  235  541
 Sorting of NBOs:                  142  517  457  500  436  201  278  136  148  489
 Sorting of NBOs:                   71  284  108  314  518  247  216  303  399   77
 Sorting of NBOs:                  114  131  204  267   84   69  213  181  111  238
 Sorting of NBOs:                  102  105  241   83  340  433   82  250  234  323
 Sorting of NBOs:                   87  218  527  343   85  317  189  185  408  219
 Sorting of NBOs:                  439  220  326  356  530  306  305  190  510  184
 Sorting of NBOs:                  441  444  186  389  357  339  512  479  333  474
 Sorting of NBOs:                  411  394  424  509  188  402  477  478  308  495
 Sorting of NBOs:                  350  187  393  494  203  425  359  360  473  475
 Sorting of NBOs:                  286  496   63   86  492  427  309  476  392  390
 Sorting of NBOs:                  322  388  443  224  526  493   88  391  341  511
 Sorting of NBOs:                  221  325  513  223  445  529  222  307  342  407
 Sorting of NBOs:                  410  324  292  428  358  442  409  150  528  138
 Sorting of NBOs:                  155  152  426  151  288  270  134  281  287  249
 Sorting of NBOs:                  289  290  154  291  153  274  144  156  574  568
 Sorting of NBOs:                  565  577  571  583  580   67  240  255  258  100
 Sorting of NBOs:                  101  117  110  119  253  257  116  121  243  122
 Sorting of NBOs:                  256  120  254  252  118  206  171  589  586  593
 Sorting of NBOs:                  585  590  592  588  587  591  387  544  375  183
 Sorting of NBOs:                  384  378  557  560  551  563  554  472  460  381
 Sorting of NBOs:                   74  437  463  174  177  180  406   81  488   76
 Sorting of NBOs:                  217   75  466  469  205  211   72  400   78  214
 Sorting of NBOs:                  208  507  523  525  321  440  434  210  404  421
 Sorting of NBOs:                  353  508  320  338  420  423  491  337  318  302
 Sorting of NBOs:                  355  352  505  490  301  522  304  335   79  273
 Sorting of NBOs:                  149  276  279  285  137  282  143  140  146  575
 Sorting of NBOs:                  566  569  572  578  547  584  581  537  542  245
 Sorting of NBOs:                  242  106  112  103  109  248  115  251  239  173
 Sorting of NBOs:                  455  370  139  277  543  538  548  104  237  545
 Sorting of NBOs:                  540  539
 Reordering of NBOs for storage:    29   30   32   34   36   21   25   22   26   20
 Reordering of NBOs for storage:    24   23   27   28   31   33   35   37    1    9
 Reordering of NBOs for storage:     2   10   39    4   43   13    5   12    6    3
 Reordering of NBOs for storage:     8    7   19   18   17   15   16   14   40   11
 Reordering of NBOs for storage:    41   47   46   48   49   50   45   42   44   38
 Reordering of NBOs for storage:   604   51   52  597   53  599  606  596  600  601
 Reordering of NBOs for storage:   598  595  605  612  610  611  609  608  607  594
 Reordering of NBOs for storage:   603  602   54  531  549  535  532  533  536  367
 Reordering of NBOs for storage:   226  158   91  225  534  464   89  452  561  227
 Reordering of NBOs for storage:   456  280  330  260  123   90  311  373  447  294
 Reordering of NBOs for storage:   552   92   55  395  141  555  401  269  453  191
 Reordering of NBOs for storage:   461  327   62  486  344  157  124  397  429  295
 Reordering of NBOs for storage:   361  312  435  412  331  446  259   99  432  334
 Reordering of NBOs for storage:   125  363  470  113  316   64  362  349  503  135
 Reordering of NBOs for storage:    98  207   57  514  133  107  271  521  405  498
 Reordering of NBOs for storage:   438  449  524  195  310  293  299  228  482  347
 Reordering of NBOs for storage:   319  458  127  126  497   65  480  160  516  366
 Reordering of NBOs for storage:   484  567  382  417  451  230  197  162  233  481
 Reordering of NBOs for storage:   232  582  576   97  365  236  147  262  564  348
 Reordering of NBOs for storage:   385  369   70  579  499  413  448  379  487  515
 Reordering of NBOs for storage:   263  450  519  246  159  504  192  570  573   80
 Reordering of NBOs for storage:    59   68  198  364  264   94  346  372  161  178
 Reordering of NBOs for storage:   168  471  212  336  172  396  345  193  354  376
 Reordering of NBOs for storage:   502  415  313  422  283  418  200   96  416  199
 Reordering of NBOs for storage:   300  298  164  163  459  229  430  167  296   61
 Reordering of NBOs for storage:    95  368   66   58  194   56   60  329  371  328
 Reordering of NBOs for storage:   166  132  202  462  351  196   73  431  169  231
 Reordering of NBOs for storage:   546  468  175  558  215  297  130  170  414  266
 Reordering of NBOs for storage:   128  386  465  374  315  165  553  182  261  501
 Reordering of NBOs for storage:   377  403  506  383  562  275   93  265  520  380
 Reordering of NBOs for storage:   145  556  550  419  272  244  467  332  268  559
 Reordering of NBOs for storage:   398  454  129  209  483  176  179  485  235  541
 Reordering of NBOs for storage:   142  517  457  500  436  201  278  136  148  489
 Reordering of NBOs for storage:    71  284  108  314  518  247  216  303  399   77
 Reordering of NBOs for storage:   114  131  204  267   84   69  213  181  111  238
 Reordering of NBOs for storage:   102  105  241   83  340  433   82  250  234  323
 Reordering of NBOs for storage:    87  218  527  343   85  317  189  185  408  219
 Reordering of NBOs for storage:   439  220  326  356  530  306  305  190  510  184
 Reordering of NBOs for storage:   441  444  186  389  357  339  512  479  333  474
 Reordering of NBOs for storage:   411  394  424  509  188  402  477  478  308  495
 Reordering of NBOs for storage:   350  187  393  494  203  425  359  360  473  475
 Reordering of NBOs for storage:   286  496   63   86  492  427  309  476  392  390
 Reordering of NBOs for storage:   322  388  443  224  526  493   88  391  341  511
 Reordering of NBOs for storage:   221  325  513  223  445  529  222  307  342  407
 Reordering of NBOs for storage:   410  324  292  428  358  442  409  150  528  138
 Reordering of NBOs for storage:   155  152  426  151  288  270  134  281  287  249
 Reordering of NBOs for storage:   289  290  154  291  153  274  144  156  574  568
 Reordering of NBOs for storage:   565  577  571  583  580   67  240  255  258  100
 Reordering of NBOs for storage:   101  117  110  119  253  257  116  121  243  122
 Reordering of NBOs for storage:   256  120  254  252  118  206  171  589  586  593
 Reordering of NBOs for storage:   585  590  592  588  587  591  387  544  375  183
 Reordering of NBOs for storage:   384  378  557  560  551  563  554  472  460  381
 Reordering of NBOs for storage:    74  437  463  174  177  180  406   81  488   76
 Reordering of NBOs for storage:   217   75  466  469  205  211   72  400   78  214
 Reordering of NBOs for storage:   208  507  523  525  321  440  434  210  404  421
 Reordering of NBOs for storage:   353  508  320  338  420  423  491  337  318  302
 Reordering of NBOs for storage:   355  352  505  490  301  522  304  335   79  273
 Reordering of NBOs for storage:   149  276  279  285  137  282  143  140  146  575
 Reordering of NBOs for storage:   566  569  572  578  547  584  581  537  542  245
 Reordering of NBOs for storage:   242  106  112  103  109  248  115  251  239  173
 Reordering of NBOs for storage:   455  370  139  277  543  538  548  104  237  545
 Reordering of NBOs for storage:   540  539
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  
 Labels of output orbitals:  BD  BD  LP  BD  LP  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  BD  
 Labels of output orbitals:  LP  LP  LP  LP  LP  LP  LP  LP  LP  LP* BD* LP* LP* BD* LP* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* LP* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 


 ***************************************************
 *******         Beta  spin orbitals         *******
 ***************************************************


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     0.99968     -10.51710
     2    C    1  S      Val( 2S)     0.41926      -0.52485
     3    C    1  S      Ryd( 3S)     0.00178       0.53292
     4    C    1  S      Ryd( 5S)     0.00004      11.95286
     5    C    1  S      Ryd( 4S)     0.00002       9.59667
     6    C    1  px     Val( 2p)     0.47137      -0.42270
     7    C    1  px     Ryd( 3p)     0.00259       0.94073
     8    C    1  px     Ryd( 4p)     0.00004       0.98057
     9    C    1  px     Ryd( 5p)     0.00006       1.82889
    10    C    1  py     Val( 2p)     0.38044      -0.37291
    11    C    1  py     Ryd( 3p)     0.00518       0.78434
    12    C    1  py     Ryd( 4p)     0.00010       0.96784
    13    C    1  py     Ryd( 5p)     0.00005       1.99340
    14    C    1  pz     Val( 2p)     0.40486      -0.44930
    15    C    1  pz     Ryd( 3p)     0.00194       0.62747
    16    C    1  pz     Ryd( 4p)     0.00007       0.88106
    17    C    1  pz     Ryd( 5p)     0.00006       1.83797
    18    C    1  dxy    Ryd( 3d)     0.00078       1.98056
    19    C    1  dxy    Ryd( 4d)     0.00011       2.18554
    20    C    1  dxy    Ryd( 5d)     0.00001       7.10632
    21    C    1  dxz    Ryd( 3d)     0.00018       1.87806
    22    C    1  dxz    Ryd( 4d)     0.00021       1.87866
    23    C    1  dxz    Ryd( 5d)     0.00001       7.04090
    24    C    1  dyz    Ryd( 4d)     0.00069       1.89454
    25    C    1  dyz    Ryd( 3d)     0.00030       1.63594
    26    C    1  dyz    Ryd( 5d)     0.00001       6.93462
    27    C    1  dx2y2  Ryd( 4d)     0.00084       2.23399
    28    C    1  dx2y2  Ryd( 3d)     0.00023       1.97202
    29    C    1  dx2y2  Ryd( 5d)     0.00001       7.25297
    30    C    1  dz2    Ryd( 4d)     0.00065       1.63173
    31    C    1  dz2    Ryd( 3d)     0.00017       1.60543
    32    C    1  dz2    Ryd( 5d)     0.00000       6.76133
    33    C    1  f(0)   Ryd( 4f)     0.00002       3.27265
    34    C    1  f(C1)  Ryd( 4f)     0.00002       3.28794
    35    C    1  f(S1)  Ryd( 4f)     0.00005       3.39282
    36    C    1  f(C2)  Ryd( 4f)     0.00003       3.58085
    37    C    1  f(S2)  Ryd( 4f)     0.00003       3.67846
    38    C    1  f(C3)  Ryd( 4f)     0.00002       3.73736
    39    C    1  f(S3)  Ryd( 4f)     0.00002       3.81223

    40    O    2  S      Cor( 1S)     0.99989     -19.25176
    41    O    2  S      Val( 2S)     0.86371      -1.26315
    42    O    2  S      Ryd( 4S)     0.00008       1.56931
    43    O    2  S      Ryd( 3S)     0.00007       1.42040
    44    O    2  S      Ryd( 5S)     0.00000      49.10326
    45    O    2  px     Val( 2p)     0.35961      -0.54064
    46    O    2  px     Ryd( 3p)     0.00144       0.48868
    47    O    2  px     Ryd( 4p)     0.00004       1.00708
    48    O    2  px     Ryd( 5p)     0.00000       4.86251
    49    O    2  py     Val( 2p)     0.77298      -0.63859
    50    O    2  py     Ryd( 3p)     0.00037       0.46843
    51    O    2  py     Ryd( 4p)     0.00006       1.21360
    52    O    2  py     Ryd( 5p)     0.00002       5.00304
    53    O    2  pz     Val( 2p)     0.81572      -0.62855
    54    O    2  pz     Ryd( 3p)     0.00058       0.38107
    55    O    2  pz     Ryd( 4p)     0.00003       0.95288
    56    O    2  pz     Ryd( 5p)     0.00001       4.75437
    57    O    2  dxy    Ryd( 3d)     0.00121       1.17105
    58    O    2  dxy    Ryd( 4d)     0.00005       3.16121
    59    O    2  dxy    Ryd( 5d)     0.00000      14.15256
    60    O    2  dxz    Ryd( 3d)     0.00055       1.00074
    61    O    2  dxz    Ryd( 4d)     0.00006       3.08306
    62    O    2  dxz    Ryd( 5d)     0.00000      14.08094
    63    O    2  dyz    Ryd( 3d)     0.00302       1.27663
    64    O    2  dyz    Ryd( 4d)     0.00008       3.11737
    65    O    2  dyz    Ryd( 5d)     0.00000      14.15354
    66    O    2  dx2y2  Ryd( 3d)     0.00213       1.26997
    67    O    2  dx2y2  Ryd( 4d)     0.00006       3.18546
    68    O    2  dx2y2  Ryd( 5d)     0.00000      14.18068
    69    O    2  dz2    Ryd( 3d)     0.00204       0.98712
    70    O    2  dz2    Ryd( 4d)     0.00004       3.06477
    71    O    2  dz2    Ryd( 5d)     0.00000      14.08187
    72    O    2  f(0)   Ryd( 4f)     0.00003       4.96701
    73    O    2  f(C1)  Ryd( 4f)     0.00001       4.80102
    74    O    2  f(S1)  Ryd( 4f)     0.00009       5.21310
    75    O    2  f(C2)  Ryd( 4f)     0.00008       5.12522
    76    O    2  f(S2)  Ryd( 4f)     0.00003       5.10282
    77    O    2  f(C3)  Ryd( 4f)     0.00005       5.14162
    78    O    2  f(S3)  Ryd( 4f)     0.00006       5.16147

    79    N    3  S      Cor( 1S)     0.99964     -14.54032
    80    N    3  S      Val( 2S)     0.63668      -0.90304
    81    N    3  S      Ryd( 4S)     0.00039       1.61708
    82    N    3  S      Ryd( 3S)     0.00002       1.14083
    83    N    3  S      Ryd( 5S)     0.00000      34.77331
    84    N    3  px     Val( 2p)     0.67582      -0.58484
    85    N    3  px     Ryd( 4p)     0.00104       1.09196
    86    N    3  px     Ryd( 3p)     0.00005       0.88520
    87    N    3  px     Ryd( 5p)     0.00002       4.37743
    88    N    3  py     Val( 2p)     0.64611      -0.58532
    89    N    3  py     Ryd( 4p)     0.00099       0.91615
    90    N    3  py     Ryd( 3p)     0.00004       0.65326
    91    N    3  py     Ryd( 5p)     0.00001       4.51721
    92    N    3  pz     Val( 2p)     0.69971      -0.58395
    93    N    3  pz     Ryd( 4p)     0.00100       0.69913
    94    N    3  pz     Ryd( 3p)     0.00006       0.61442
    95    N    3  pz     Ryd( 5p)     0.00001       4.09483
    96    N    3  dxy    Ryd( 3d)     0.00079       1.81883
    97    N    3  dxy    Ryd( 4d)     0.00006       2.81303
    98    N    3  dxy    Ryd( 5d)     0.00000      10.22622
    99    N    3  dxz    Ryd( 3d)     0.00073       1.39197
   100    N    3  dxz    Ryd( 4d)     0.00006       2.70252
   101    N    3  dxz    Ryd( 5d)     0.00000      10.13622
   102    N    3  dyz    Ryd( 3d)     0.00069       1.10382
   103    N    3  dyz    Ryd( 4d)     0.00006       2.67805
   104    N    3  dyz    Ryd( 5d)     0.00000      10.08094
   105    N    3  dx2y2  Ryd( 3d)     0.00074       1.58063
   106    N    3  dx2y2  Ryd( 4d)     0.00012       2.84271
   107    N    3  dx2y2  Ryd( 5d)     0.00000      10.27349
   108    N    3  dz2    Ryd( 3d)     0.00048       1.12660
   109    N    3  dz2    Ryd( 4d)     0.00004       2.51930
   110    N    3  dz2    Ryd( 5d)     0.00000       9.95557
   111    N    3  f(0)   Ryd( 4f)     0.00007       3.92953
   112    N    3  f(C1)  Ryd( 4f)     0.00008       3.99223
   113    N    3  f(S1)  Ryd( 4f)     0.00005       4.00749
   114    N    3  f(C2)  Ryd( 4f)     0.00008       4.27176
   115    N    3  f(S2)  Ryd( 4f)     0.00008       4.20217
   116    N    3  f(C3)  Ryd( 4f)     0.00005       4.32126
   117    N    3  f(S3)  Ryd( 4f)     0.00004       4.35855

   118    C    4  S      Cor( 1S)     0.99956     -10.41699
   119    C    4  S      Val( 2S)     0.52261      -0.59383
   120    C    4  S      Ryd( 3S)     0.00123       0.97927
   121    C    4  S      Ryd( 4S)     0.00001       3.24057
   122    C    4  S      Ryd( 5S)     0.00000      19.87186
   123    C    4  px     Val( 2p)     0.45051      -0.42660
   124    C    4  px     Ryd( 3p)     0.00177       0.85942
   125    C    4  px     Ryd( 4p)     0.00011       1.53888
   126    C    4  px     Ryd( 5p)     0.00004       1.57736
   127    C    4  py     Val( 2p)     0.62831      -0.45702
   128    C    4  py     Ryd( 3p)     0.00323       0.74148
   129    C    4  py     Ryd( 5p)     0.00004       1.88551
   130    C    4  py     Ryd( 4p)     0.00003       1.36813
   131    C    4  pz     Val( 2p)     0.51940      -0.44374
   132    C    4  pz     Ryd( 3p)     0.00072       0.69987
   133    C    4  pz     Ryd( 5p)     0.00008       1.70789
   134    C    4  pz     Ryd( 4p)     0.00004       1.28680
   135    C    4  dxy    Ryd( 3d)     0.00029       1.18591
   136    C    4  dxy    Ryd( 4d)     0.00013       2.26648
   137    C    4  dxy    Ryd( 5d)     0.00002       6.23255
   138    C    4  dxz    Ryd( 3d)     0.00095       1.73887
   139    C    4  dxz    Ryd( 4d)     0.00027       2.32518
   140    C    4  dxz    Ryd( 5d)     0.00001       6.88987
   141    C    4  dyz    Ryd( 3d)     0.00069       1.25399
   142    C    4  dyz    Ryd( 4d)     0.00010       2.78932
   143    C    4  dyz    Ryd( 5d)     0.00001       6.76655
   144    C    4  dx2y2  Ryd( 3d)     0.00101       1.56068
   145    C    4  dx2y2  Ryd( 4d)     0.00023       2.69029
   146    C    4  dx2y2  Ryd( 5d)     0.00001       6.85360
   147    C    4  dz2    Ryd( 3d)     0.00026       1.10344
   148    C    4  dz2    Ryd( 4d)     0.00012       2.32130
   149    C    4  dz2    Ryd( 5d)     0.00001       6.26857
   150    C    4  f(0)   Ryd( 4f)     0.00001       3.51622
   151    C    4  f(C1)  Ryd( 4f)     0.00002       3.47985
   152    C    4  f(S1)  Ryd( 4f)     0.00001       3.52766
   153    C    4  f(C2)  Ryd( 4f)     0.00008       3.70699
   154    C    4  f(S2)  Ryd( 4f)     0.00001       3.61642
   155    C    4  f(C3)  Ryd( 4f)     0.00001       3.61262
   156    C    4  f(S3)  Ryd( 4f)     0.00002       3.56566

   157    C    5  S      Cor( 1S)     0.99964     -10.49163
   158    C    5  S      Val( 2S)     0.40187      -0.49207
   159    C    5  S      Ryd( 3S)     0.00209       0.56745
   160    C    5  S      Ryd( 5S)     0.00003      15.29287
   161    C    5  S      Ryd( 4S)     0.00001       6.36125
   162    C    5  px     Val( 2p)     0.45309      -0.38696
   163    C    5  px     Ryd( 4p)     0.00270       0.95953
   164    C    5  px     Ryd( 3p)     0.00006       0.51957
   165    C    5  px     Ryd( 5p)     0.00006       2.32909
   166    C    5  py     Val( 2p)     0.39884      -0.39895
   167    C    5  py     Ryd( 4p)     0.00454       0.70009
   168    C    5  py     Ryd( 3p)     0.00010       0.46833
   169    C    5  py     Ryd( 5p)     0.00009       2.47220
   170    C    5  pz     Val( 2p)     0.40273      -0.41522
   171    C    5  pz     Ryd( 4p)     0.00357       0.69758
   172    C    5  pz     Ryd( 3p)     0.00012       0.49963
   173    C    5  pz     Ryd( 5p)     0.00005       2.22417
   174    C    5  dxy    Ryd( 4d)     0.00077       2.02677
   175    C    5  dxy    Ryd( 3d)     0.00015       2.02494
   176    C    5  dxy    Ryd( 5d)     0.00001       7.03573
   177    C    5  dxz    Ryd( 3d)     0.00115       1.91184
   178    C    5  dxz    Ryd( 4d)     0.00030       2.04007
   179    C    5  dxz    Ryd( 5d)     0.00001       7.13286
   180    C    5  dyz    Ryd( 4d)     0.00030       1.99856
   181    C    5  dyz    Ryd( 3d)     0.00044       1.72188
   182    C    5  dyz    Ryd( 5d)     0.00001       6.99938
   183    C    5  dx2y2  Ryd( 4d)     0.00045       2.11710
   184    C    5  dx2y2  Ryd( 3d)     0.00049       1.98871
   185    C    5  dx2y2  Ryd( 5d)     0.00001       7.13998
   186    C    5  dz2    Ryd( 4d)     0.00074       1.76311
   187    C    5  dz2    Ryd( 3d)     0.00016       1.63844
   188    C    5  dz2    Ryd( 5d)     0.00000       6.78966
   189    C    5  f(0)   Ryd( 4f)     0.00003       3.35538
   190    C    5  f(C1)  Ryd( 4f)     0.00001       3.42032
   191    C    5  f(S1)  Ryd( 4f)     0.00006       3.39514
   192    C    5  f(C2)  Ryd( 4f)     0.00004       3.62436
   193    C    5  f(S2)  Ryd( 4f)     0.00005       3.74866
   194    C    5  f(C3)  Ryd( 4f)     0.00002       3.70795
   195    C    5  f(S3)  Ryd( 4f)     0.00002       3.53309

   196    O    6  S      Cor( 1S)     0.99988     -19.20755
   197    O    6  S      Val( 2S)     0.86140      -1.23551
   198    O    6  S      Ryd( 3S)     0.00037       1.12060
   199    O    6  S      Ryd( 4S)     0.00004       1.55569
   200    O    6  S      Ryd( 5S)     0.00000      49.33538
   201    O    6  px     Val( 2p)     0.89267      -0.59528
   202    O    6  px     Ryd( 3p)     0.00148       0.45407
   203    O    6  px     Ryd( 4p)     0.00007       1.11308
   204    O    6  px     Ryd( 5p)     0.00000       4.99514
   205    O    6  py     Val( 2p)     0.77558      -0.62945
   206    O    6  py     Ryd( 3p)     0.00114       0.39124
   207    O    6  py     Ryd( 4p)     0.00004       1.24305
   208    O    6  py     Ryd( 5p)     0.00003       5.23455
   209    O    6  pz     Val( 2p)     0.75008      -0.59915
   210    O    6  pz     Ryd( 3p)     0.00174       0.42545
   211    O    6  pz     Ryd( 4p)     0.00012       1.09376
   212    O    6  pz     Ryd( 5p)     0.00002       5.04813
   213    O    6  dxy    Ryd( 3d)     0.00089       0.93287
   214    O    6  dxy    Ryd( 4d)     0.00003       3.41528
   215    O    6  dxy    Ryd( 5d)     0.00000      14.11557
   216    O    6  dxz    Ryd( 3d)     0.00267       0.87872
   217    O    6  dxz    Ryd( 4d)     0.00006       3.34563
   218    O    6  dxz    Ryd( 5d)     0.00000      14.08663
   219    O    6  dyz    Ryd( 3d)     0.00413       1.20817
   220    O    6  dyz    Ryd( 4d)     0.00018       3.55133
   221    O    6  dyz    Ryd( 5d)     0.00000      14.19084
   222    O    6  dx2y2  Ryd( 3d)     0.00050       0.98693
   223    O    6  dx2y2  Ryd( 4d)     0.00015       3.45185
   224    O    6  dx2y2  Ryd( 5d)     0.00000      14.14350
   225    O    6  dz2    Ryd( 3d)     0.00295       0.88616
   226    O    6  dz2    Ryd( 4d)     0.00003       3.38702
   227    O    6  dz2    Ryd( 5d)     0.00000      14.11267
   228    O    6  f(0)   Ryd( 4f)     0.00003       5.06898
   229    O    6  f(C1)  Ryd( 4f)     0.00001       4.89356
   230    O    6  f(S1)  Ryd( 4f)     0.00008       5.32578
   231    O    6  f(C2)  Ryd( 4f)     0.00008       5.17843
   232    O    6  f(S2)  Ryd( 4f)     0.00004       5.19323
   233    O    6  f(C3)  Ryd( 4f)     0.00005       5.02966
   234    O    6  f(S3)  Ryd( 4f)     0.00006       5.00415

   235    N    7  S      Cor( 1S)     0.99964     -14.50789
   236    N    7  S      Val( 2S)     0.64028      -0.87702
   237    N    7  S      Ryd( 4S)     0.00040       1.54771
   238    N    7  S      Ryd( 3S)     0.00002       1.30482
   239    N    7  S      Ryd( 5S)     0.00000      34.76358
   240    N    7  px     Val( 2p)     0.64399      -0.55898
   241    N    7  px     Ryd( 4p)     0.00063       1.12796
   242    N    7  px     Ryd( 3p)     0.00004       0.94442
   243    N    7  px     Ryd( 5p)     0.00003       4.63554
   244    N    7  py     Val( 2p)     0.71427      -0.56593
   245    N    7  py     Ryd( 4p)     0.00104       0.71307
   246    N    7  py     Ryd( 3p)     0.00004       0.63864
   247    N    7  py     Ryd( 5p)     0.00001       4.25080
   248    N    7  pz     Val( 2p)     0.70950      -0.55971
   249    N    7  pz     Ryd( 3p)     0.00119       0.67616
   250    N    7  pz     Ryd( 4p)     0.00004       0.69000
   251    N    7  pz     Ryd( 5p)     0.00001       4.12977
   252    N    7  dxy    Ryd( 3d)     0.00110       1.83247
   253    N    7  dxy    Ryd( 4d)     0.00003       2.78249
   254    N    7  dxy    Ryd( 5d)     0.00001       9.89972
   255    N    7  dxz    Ryd( 3d)     0.00067       1.45572
   256    N    7  dxz    Ryd( 4d)     0.00005       2.75745
   257    N    7  dxz    Ryd( 5d)     0.00001       9.92565
   258    N    7  dyz    Ryd( 3d)     0.00110       1.17127
   259    N    7  dyz    Ryd( 4d)     0.00005       2.81534
   260    N    7  dyz    Ryd( 5d)     0.00001       9.91088
   261    N    7  dx2y2  Ryd( 3d)     0.00050       1.41466
   262    N    7  dx2y2  Ryd( 4d)     0.00007       2.77924
   263    N    7  dx2y2  Ryd( 5d)     0.00001      10.06068
   264    N    7  dz2    Ryd( 3d)     0.00054       1.12597
   265    N    7  dz2    Ryd( 4d)     0.00002       2.62301
   266    N    7  dz2    Ryd( 5d)     0.00000       9.85689
   267    N    7  f(0)   Ryd( 4f)     0.00004       4.00278
   268    N    7  f(C1)  Ryd( 4f)     0.00002       4.18802
   269    N    7  f(S1)  Ryd( 4f)     0.00009       4.01949
   270    N    7  f(C2)  Ryd( 4f)     0.00007       4.29280
   271    N    7  f(S2)  Ryd( 4f)     0.00008       4.32006
   272    N    7  f(C3)  Ryd( 4f)     0.00005       4.34357
   273    N    7  f(S3)  Ryd( 4f)     0.00004       4.33144

   274    H    8  S      Val( 1S)     0.36995      -0.28938
   275    H    8  S      Ryd( 4S)     0.00040       1.62683
   276    H    8  S      Ryd( 3S)     0.00003       0.91053
   277    H    8  S      Ryd( 2S)     0.00002       0.38351
   278    H    8  px     Ryd( 2p)     0.00016       0.68632
   279    H    8  px     Ryd( 3p)     0.00006       2.53249
   280    H    8  px     Ryd( 4p)     0.00000       7.96358
   281    H    8  py     Ryd( 2p)     0.00032       0.90290
   282    H    8  py     Ryd( 3p)     0.00006       3.08488
   283    H    8  py     Ryd( 4p)     0.00001       8.26669
   284    H    8  pz     Ryd( 2p)     0.00022       0.79042
   285    H    8  pz     Ryd( 3p)     0.00010       3.00339
   286    H    8  pz     Ryd( 4p)     0.00000       8.24672
   287    H    8  dxy    Ryd( 3d)     0.00001       3.38814
   288    H    8  dxz    Ryd( 3d)     0.00001       3.48573
   289    H    8  dyz    Ryd( 3d)     0.00001       3.82375
   290    H    8  dx2y2  Ryd( 3d)     0.00001       3.55740
   291    H    8  dz2    Ryd( 3d)     0.00001       3.61130

   292    H    9  S      Val( 1S)     0.36221      -0.27778
   293    H    9  S      Ryd( 4S)     0.00021       1.63618
   294    H    9  S      Ryd( 2S)     0.00002       0.32792
   295    H    9  S      Ryd( 3S)     0.00001       0.94393
   296    H    9  px     Ryd( 2p)     0.00016       0.71281
   297    H    9  px     Ryd( 3p)     0.00004       2.68422
   298    H    9  px     Ryd( 4p)     0.00000       7.65773
   299    H    9  py     Ryd( 2p)     0.00020       0.86826
   300    H    9  py     Ryd( 3p)     0.00007       3.48273
   301    H    9  py     Ryd( 4p)     0.00000       8.37598
   302    H    9  pz     Ryd( 2p)     0.00013       0.63719
   303    H    9  pz     Ryd( 3p)     0.00007       2.86009
   304    H    9  pz     Ryd( 4p)     0.00000       7.71703
   305    H    9  dxy    Ryd( 3d)     0.00001       3.61972
   306    H    9  dxz    Ryd( 3d)     0.00000       3.31591
   307    H    9  dyz    Ryd( 3d)     0.00001       3.81422
   308    H    9  dx2y2  Ryd( 3d)     0.00001       3.71165
   309    H    9  dz2    Ryd( 3d)     0.00001       3.44508

   310    H   10  S      Val( 1S)     0.27791      -0.22229
   311    H   10  S      Ryd( 4S)     0.00022       1.76196
   312    H   10  S      Ryd( 2S)     0.00003       0.31687
   313    H   10  S      Ryd( 3S)     0.00000       1.45819
   314    H   10  px     Ryd( 2p)     0.00031       0.81506
   315    H   10  px     Ryd( 3p)     0.00010       2.60196
   316    H   10  px     Ryd( 4p)     0.00001       7.88547
   317    H   10  py     Ryd( 2p)     0.00054       0.77906
   318    H   10  py     Ryd( 3p)     0.00006       3.34013
   319    H   10  py     Ryd( 4p)     0.00001       8.38889
   320    H   10  pz     Ryd( 2p)     0.00023       0.73602
   321    H   10  pz     Ryd( 3p)     0.00014       2.66029
   322    H   10  pz     Ryd( 4p)     0.00000       7.76312
   323    H   10  dxy    Ryd( 3d)     0.00001       3.61454
   324    H   10  dxz    Ryd( 3d)     0.00001       3.31433
   325    H   10  dyz    Ryd( 3d)     0.00000       3.75897
   326    H   10  dx2y2  Ryd( 3d)     0.00001       3.60320
   327    H   10  dz2    Ryd( 3d)     0.00000       3.42221

   328    H   11  S      Val( 1S)     0.28575      -0.21122
   329    H   11  S      Ryd( 4S)     0.00022       1.74871
   330    H   11  S      Ryd( 2S)     0.00004       0.40819
   331    H   11  S      Ryd( 3S)     0.00000       1.37724
   332    H   11  px     Ryd( 2p)     0.00032       0.76081
   333    H   11  px     Ryd( 3p)     0.00005       2.81719
   334    H   11  px     Ryd( 4p)     0.00001       7.75097
   335    H   11  py     Ryd( 2p)     0.00030       0.67929
   336    H   11  py     Ryd( 3p)     0.00010       3.28674
   337    H   11  py     Ryd( 4p)     0.00001       7.98472
   338    H   11  pz     Ryd( 2p)     0.00037       0.72299
   339    H   11  pz     Ryd( 3p)     0.00012       3.20454
   340    H   11  pz     Ryd( 4p)     0.00001       7.83669
   341    H   11  dxy    Ryd( 3d)     0.00001       3.47461
   342    H   11  dxz    Ryd( 3d)     0.00000       3.45585
   343    H   11  dyz    Ryd( 3d)     0.00001       3.88973
   344    H   11  dx2y2  Ryd( 3d)     0.00001       3.48519
   345    H   11  dz2    Ryd( 3d)     0.00000       3.60851

   346    C   12  S      Cor( 1S)     0.99963     -10.33702
   347    C   12  S      Val( 2S)     0.55251      -0.54867
   348    C   12  S      Ryd( 4S)     0.00086       0.71410
   349    C   12  S      Ryd( 3S)     0.00001       0.39582
   350    C   12  S      Ryd( 5S)     0.00000      22.91963
   351    C   12  px     Val( 2p)     0.43913      -0.35834
   352    C   12  px     Ryd( 3p)     0.00148       0.72351
   353    C   12  px     Ryd( 5p)     0.00003       1.66264
   354    C   12  px     Ryd( 4p)     0.00003       1.24451
   355    C   12  py     Val( 2p)     0.61220      -0.38701
   356    C   12  py     Ryd( 3p)     0.00118       0.63639
   357    C   12  py     Ryd( 5p)     0.00002       1.73509
   358    C   12  py     Ryd( 4p)     0.00002       1.37665
   359    C   12  pz     Val( 2p)     0.58358      -0.38095
   360    C   12  pz     Ryd( 3p)     0.00084       0.63021
   361    C   12  pz     Ryd( 5p)     0.00002       1.73747
   362    C   12  pz     Ryd( 4p)     0.00001       1.36261
   363    C   12  dxy    Ryd( 3d)     0.00042       1.33863
   364    C   12  dxy    Ryd( 4d)     0.00006       2.15881
   365    C   12  dxy    Ryd( 5d)     0.00001       6.11786
   366    C   12  dxz    Ryd( 3d)     0.00082       1.47334
   367    C   12  dxz    Ryd( 4d)     0.00006       2.26935
   368    C   12  dxz    Ryd( 5d)     0.00000       6.40652
   369    C   12  dyz    Ryd( 3d)     0.00099       1.46595
   370    C   12  dyz    Ryd( 4d)     0.00003       2.42936
   371    C   12  dyz    Ryd( 5d)     0.00000       6.41972
   372    C   12  dx2y2  Ryd( 3d)     0.00081       1.46317
   373    C   12  dx2y2  Ryd( 4d)     0.00003       2.23243
   374    C   12  dx2y2  Ryd( 5d)     0.00001       6.23575
   375    C   12  dz2    Ryd( 3d)     0.00036       1.23085
   376    C   12  dz2    Ryd( 4d)     0.00001       2.09394
   377    C   12  dz2    Ryd( 5d)     0.00001       5.85895
   378    C   12  f(0)   Ryd( 4f)     0.00001       3.67227
   379    C   12  f(C1)  Ryd( 4f)     0.00003       3.63719
   380    C   12  f(S1)  Ryd( 4f)     0.00001       3.65375
   381    C   12  f(C2)  Ryd( 4f)     0.00005       3.69309
   382    C   12  f(S2)  Ryd( 4f)     0.00003       3.68587
   383    C   12  f(C3)  Ryd( 4f)     0.00002       3.66600
   384    C   12  f(S3)  Ryd( 4f)     0.00001       3.69380

   385    H   13  S      Val( 1S)     0.37074      -0.21360
   386    H   13  S      Ryd( 4S)     0.00012       1.43714
   387    H   13  S      Ryd( 2S)     0.00004       0.52923
   388    H   13  S      Ryd( 3S)     0.00001       0.76732
   389    H   13  px     Ryd( 2p)     0.00006       0.70602
   390    H   13  px     Ryd( 3p)     0.00002       3.48814
   391    H   13  px     Ryd( 4p)     0.00000       7.04664
   392    H   13  py     Ryd( 2p)     0.00028       0.91490
   393    H   13  py     Ryd( 3p)     0.00005       3.86573
   394    H   13  py     Ryd( 4p)     0.00000       7.80679
   395    H   13  pz     Ryd( 2p)     0.00005       0.70063
   396    H   13  pz     Ryd( 3p)     0.00004       3.51425
   397    H   13  pz     Ryd( 4p)     0.00000       7.06601
   398    H   13  dxy    Ryd( 3d)     0.00001       3.74139
   399    H   13  dxz    Ryd( 3d)     0.00000       3.40869
   400    H   13  dyz    Ryd( 3d)     0.00001       3.83303
   401    H   13  dx2y2  Ryd( 3d)     0.00000       3.78157
   402    H   13  dz2    Ryd( 3d)     0.00000       3.50439

   403    H   14  S      Val( 1S)     0.38123      -0.22746
   404    H   14  S      Ryd( 4S)     0.00024       1.52309
   405    H   14  S      Ryd( 2S)     0.00003       0.54815
   406    H   14  S      Ryd( 3S)     0.00001       0.64216
   407    H   14  px     Ryd( 2p)     0.00010       0.86610
   408    H   14  px     Ryd( 3p)     0.00005       2.72876
   409    H   14  px     Ryd( 4p)     0.00001       7.56130
   410    H   14  py     Ryd( 2p)     0.00022       1.03188
   411    H   14  py     Ryd( 3p)     0.00005       3.27495
   412    H   14  py     Ryd( 4p)     0.00000       8.07308
   413    H   14  pz     Ryd( 2p)     0.00010       0.96976
   414    H   14  pz     Ryd( 3p)     0.00005       3.24242
   415    H   14  pz     Ryd( 4p)     0.00000       8.04012
   416    H   14  dxy    Ryd( 3d)     0.00000       3.52631
   417    H   14  dxz    Ryd( 3d)     0.00001       3.55986
   418    H   14  dyz    Ryd( 3d)     0.00001       3.82426
   419    H   14  dx2y2  Ryd( 3d)     0.00000       3.56346
   420    H   14  dz2    Ryd( 3d)     0.00000       3.72923

   421    H   15  S      Val( 1S)     0.37494      -0.22648
   422    H   15  S      Ryd( 4S)     0.00013       1.46767
   423    H   15  S      Ryd( 2S)     0.00004       0.43108
   424    H   15  S      Ryd( 3S)     0.00001       0.80160
   425    H   15  px     Ryd( 2p)     0.00005       0.76335
   426    H   15  px     Ryd( 3p)     0.00004       3.84618
   427    H   15  px     Ryd( 4p)     0.00000       7.36367
   428    H   15  py     Ryd( 2p)     0.00008       0.61602
   429    H   15  py     Ryd( 3p)     0.00004       3.65712
   430    H   15  py     Ryd( 4p)     0.00000       6.75518
   431    H   15  pz     Ryd( 2p)     0.00029       0.79349
   432    H   15  pz     Ryd( 3p)     0.00005       3.92821
   433    H   15  pz     Ryd( 4p)     0.00000       7.41130
   434    H   15  dxy    Ryd( 3d)     0.00000       3.49562
   435    H   15  dxz    Ryd( 3d)     0.00001       3.80871
   436    H   15  dyz    Ryd( 3d)     0.00001       3.67562
   437    H   15  dx2y2  Ryd( 3d)     0.00000       3.53129
   438    H   15  dz2    Ryd( 3d)     0.00000       3.76492

   439    C   16  S      Cor( 1S)     0.99958     -10.32991
   440    C   16  S      Val( 2S)     0.56775      -0.58090
   441    C   16  S      Ryd( 4S)     0.00024       0.85205
   442    C   16  S      Ryd( 3S)     0.00000       0.49246
   443    C   16  S      Ryd( 5S)     0.00000      23.06577
   444    C   16  px     Val( 2p)     0.51322      -0.39682
   445    C   16  px     Ryd( 4p)     0.00069       0.74364
   446    C   16  px     Ryd( 3p)     0.00002       0.51036
   447    C   16  px     Ryd( 5p)     0.00001       2.30927
   448    C   16  py     Val( 2p)     0.62678      -0.40394
   449    C   16  py     Ryd( 4p)     0.00097       0.70429
   450    C   16  py     Ryd( 3p)     0.00002       0.58717
   451    C   16  py     Ryd( 5p)     0.00000       2.49148
   452    C   16  pz     Val( 2p)     0.58504      -0.40331
   453    C   16  pz     Ryd( 4p)     0.00050       0.66778
   454    C   16  pz     Ryd( 3p)     0.00002       0.52348
   455    C   16  pz     Ryd( 5p)     0.00001       2.47760
   456    C   16  dxy    Ryd( 3d)     0.00023       1.04711
   457    C   16  dxy    Ryd( 4d)     0.00002       1.59357
   458    C   16  dxy    Ryd( 5d)     0.00002       6.53968
   459    C   16  dxz    Ryd( 3d)     0.00098       1.34299
   460    C   16  dxz    Ryd( 4d)     0.00005       1.90763
   461    C   16  dxz    Ryd( 5d)     0.00001       6.94572
   462    C   16  dyz    Ryd( 3d)     0.00101       1.19322
   463    C   16  dyz    Ryd( 4d)     0.00004       2.08145
   464    C   16  dyz    Ryd( 5d)     0.00001       6.90872
   465    C   16  dx2y2  Ryd( 3d)     0.00119       1.35790
   466    C   16  dx2y2  Ryd( 4d)     0.00006       1.93682
   467    C   16  dx2y2  Ryd( 5d)     0.00000       6.93587
   468    C   16  dz2    Ryd( 3d)     0.00037       0.93123
   469    C   16  dz2    Ryd( 4d)     0.00002       1.57181
   470    C   16  dz2    Ryd( 5d)     0.00001       6.57985
   471    C   16  f(0)   Ryd( 4f)     0.00000       3.61858
   472    C   16  f(C1)  Ryd( 4f)     0.00001       3.57919
   473    C   16  f(S1)  Ryd( 4f)     0.00000       3.61547
   474    C   16  f(C2)  Ryd( 4f)     0.00009       3.70766
   475    C   16  f(S2)  Ryd( 4f)     0.00000       3.63578
   476    C   16  f(C3)  Ryd( 4f)     0.00001       3.66062
   477    C   16  f(S3)  Ryd( 4f)     0.00001       3.65265

   478    H   17  S      Val( 1S)     0.35559      -0.22180
   479    H   17  S      Ryd( 4S)     0.00015       1.49456
   480    H   17  S      Ryd( 2S)     0.00004       0.48195
   481    H   17  S      Ryd( 3S)     0.00001       0.77016
   482    H   17  px     Ryd( 2p)     0.00010       1.09793
   483    H   17  px     Ryd( 3p)     0.00004       3.28779
   484    H   17  px     Ryd( 4p)     0.00000       8.13574
   485    H   17  py     Ryd( 2p)     0.00003       0.79513
   486    H   17  py     Ryd( 3p)     0.00004       2.74020
   487    H   17  py     Ryd( 4p)     0.00000       7.17907
   488    H   17  pz     Ryd( 2p)     0.00017       1.06746
   489    H   17  pz     Ryd( 3p)     0.00006       3.13875
   490    H   17  pz     Ryd( 4p)     0.00000       7.69009
   491    H   17  dxy    Ryd( 3d)     0.00000       3.55231
   492    H   17  dxz    Ryd( 3d)     0.00001       3.87816
   493    H   17  dyz    Ryd( 3d)     0.00000       3.50164
   494    H   17  dx2y2  Ryd( 3d)     0.00001       3.59473
   495    H   17  dz2    Ryd( 3d)     0.00000       3.62311

   496    H   18  S      Val( 1S)     0.35989      -0.22359
   497    H   18  S      Ryd( 4S)     0.00017       1.52797
   498    H   18  S      Ryd( 2S)     0.00003       0.47577
   499    H   18  S      Ryd( 3S)     0.00001       0.73082
   500    H   18  px     Ryd( 2p)     0.00009       0.77949
   501    H   18  px     Ryd( 3p)     0.00003       2.70984
   502    H   18  px     Ryd( 4p)     0.00000       7.36815
   503    H   18  py     Ryd( 2p)     0.00020       1.04586
   504    H   18  py     Ryd( 3p)     0.00007       3.28487
   505    H   18  py     Ryd( 4p)     0.00000       7.98679
   506    H   18  pz     Ryd( 2p)     0.00010       0.93657
   507    H   18  pz     Ryd( 3p)     0.00005       3.13233
   508    H   18  pz     Ryd( 4p)     0.00000       7.86051
   509    H   18  dxy    Ryd( 3d)     0.00000       3.51506
   510    H   18  dxz    Ryd( 3d)     0.00001       3.51816
   511    H   18  dyz    Ryd( 3d)     0.00001       3.83728
   512    H   18  dx2y2  Ryd( 3d)     0.00000       3.60093
   513    H   18  dz2    Ryd( 3d)     0.00000       3.68387

   514    H   19  S      Val( 1S)     0.36601      -0.23885
   515    H   19  S      Ryd( 4S)     0.00014       1.52519
   516    H   19  S      Ryd( 2S)     0.00003       0.42962
   517    H   19  S      Ryd( 3S)     0.00001       0.75704
   518    H   19  px     Ryd( 2p)     0.00011       0.61281
   519    H   19  px     Ryd( 3p)     0.00005       2.79575
   520    H   19  px     Ryd( 4p)     0.00000       7.47941
   521    H   19  py     Ryd( 2p)     0.00023       0.95847
   522    H   19  py     Ryd( 3p)     0.00006       3.62354
   523    H   19  py     Ryd( 4p)     0.00000       8.31749
   524    H   19  pz     Ryd( 2p)     0.00005       0.65652
   525    H   19  pz     Ryd( 3p)     0.00006       3.08063
   526    H   19  pz     Ryd( 4p)     0.00000       7.71313
   527    H   19  dxy    Ryd( 3d)     0.00000       3.66402
   528    H   19  dxz    Ryd( 3d)     0.00000       3.35396
   529    H   19  dyz    Ryd( 3d)     0.00001       3.85974
   530    H   19  dx2y2  Ryd( 3d)     0.00000       3.70259
   531    H   19  dz2    Ryd( 3d)     0.00000       3.53006

   532   Cu   20  S      Cor( 1S)     1.00000    -322.67167
   533   Cu   20  S      Cor( 2S)     1.00000     -38.46882
   534   Cu   20  S      Cor( 3S)     0.99992      -5.88200
   535   Cu   20  S      Val( 4S)     0.03535      -0.38889
   536   Cu   20  S      Ryd( 5S)     0.00026       0.14930
   537   Cu   20  S      Ryd( 6S)     0.00005       0.61561
   538   Cu   20  S      Ryd( 7S)     0.00001       5.71634
   539   Cu   20  S      Ryd( 8S)     0.00000      62.79110
   540   Cu   20  S      Ryd(10S)     0.00000     575.24894
   541   Cu   20  S      Ryd( 9S)     0.00000     553.27280
   542   Cu   20  px     Cor( 2p)     1.00000     -34.25550
   543   Cu   20  px     Cor( 3p)     1.00000      -3.19093
   544   Cu   20  px     Val( 4p)     0.00294      -0.13732
   545   Cu   20  px     Ryd( 5p)     0.00046       0.16750
   546   Cu   20  px     Ryd( 6p)     0.00002       2.02105
   547   Cu   20  px     Ryd( 7p)     0.00000      13.40944
   548   Cu   20  px     Ryd( 8p)     0.00000      38.48014
   549   Cu   20  py     Cor( 2p)     1.00000     -34.25466
   550   Cu   20  py     Cor( 3p)     0.99992      -3.18903
   551   Cu   20  py     Val( 4p)     0.00321       0.25734
   552   Cu   20  py     Ryd( 5p)     0.00052       1.16514
   553   Cu   20  py     Ryd( 6p)     0.00003       2.38215
   554   Cu   20  py     Ryd( 7p)     0.00000      13.46910
   555   Cu   20  py     Ryd( 8p)     0.00000      38.48008
   556   Cu   20  pz     Cor( 2p)     1.00000     -34.25526
   557   Cu   20  pz     Cor( 3p)     0.99998      -3.19061
   558   Cu   20  pz     Val( 4p)     0.00074      -0.07918
   559   Cu   20  pz     Ryd( 5p)     0.00029       0.28470
   560   Cu   20  pz     Ryd( 6p)     0.00002       1.96729
   561   Cu   20  pz     Ryd( 7p)     0.00000      13.39657
   562   Cu   20  pz     Ryd( 8p)     0.00000      38.48051
   563   Cu   20  dxy    Val( 3d)     0.99947      -0.62037
   564   Cu   20  dxy    Ryd( 4d)     0.00007       0.41646
   565   Cu   20  dxy    Ryd( 5d)     0.00001       2.36736
   566   Cu   20  dxy    Ryd( 6d)     0.00000       6.30545
   567   Cu   20  dxz    Val( 3d)     0.99713      -0.61920
   568   Cu   20  dxz    Ryd( 4d)     0.00004       0.27687
   569   Cu   20  dxz    Ryd( 5d)     0.00000       2.22008
   570   Cu   20  dxz    Ryd( 6d)     0.00000       6.30950
   571   Cu   20  dyz    Val( 3d)     0.98845      -0.61687
   572   Cu   20  dyz    Ryd( 4d)     0.00009       0.54299
   573   Cu   20  dyz    Ryd( 5d)     0.00000       2.37736
   574   Cu   20  dyz    Ryd( 6d)     0.00000       6.30740
   575   Cu   20  dx2y2  Val( 3d)     0.96425      -0.61177
   576   Cu   20  dx2y2  Ryd( 4d)     0.00014       0.65707
   577   Cu   20  dx2y2  Ryd( 5d)     0.00001       2.44829
   578   Cu   20  dx2y2  Ryd( 6d)     0.00000       6.30597
   579   Cu   20  dz2    Val( 3d)     0.99686      -0.61900
   580   Cu   20  dz2    Ryd( 4d)     0.00004       0.33722
   581   Cu   20  dz2    Ryd( 5d)     0.00000       2.29242
   582   Cu   20  dz2    Ryd( 6d)     0.00000       6.30802
   583   Cu   20  f(0)   Ryd( 4f)     0.00001       1.35522
   584   Cu   20  f(0)   Ryd( 5f)     0.00000       4.32932
   585   Cu   20  f(0)   Ryd( 6f)     0.00000      13.38775
   586   Cu   20  f(C1)  Ryd( 4f)     0.00001       1.25992
   587   Cu   20  f(C1)  Ryd( 5f)     0.00000       4.31604
   588   Cu   20  f(C1)  Ryd( 6f)     0.00000      13.38658
   589   Cu   20  f(S1)  Ryd( 4f)     0.00002       1.46194
   590   Cu   20  f(S1)  Ryd( 5f)     0.00000       4.34380
   591   Cu   20  f(S1)  Ryd( 6f)     0.00000      13.39121
   592   Cu   20  f(C2)  Ryd( 4f)     0.00001       1.48978
   593   Cu   20  f(C2)  Ryd( 5f)     0.00000       4.34710
   594   Cu   20  f(C2)  Ryd( 6f)     0.00000      13.38968
   595   Cu   20  f(S2)  Ryd( 4f)     0.00001       1.37752
   596   Cu   20  f(S2)  Ryd( 5f)     0.00000       4.33245
   597   Cu   20  f(S2)  Ryd( 6f)     0.00000      13.38915
   598   Cu   20  f(C3)  Ryd( 4f)     0.00001       1.46184
   599   Cu   20  f(C3)  Ryd( 5f)     0.00000       4.34638
   600   Cu   20  f(C3)  Ryd( 6f)     0.00000      13.39210
   601   Cu   20  f(S3)  Ryd( 4f)     0.00002       1.48929
   602   Cu   20  f(S3)  Ryd( 5f)     0.00000       4.35209
   603   Cu   20  f(S3)  Ryd( 6f)     0.00000      13.39092
   604   Cu   20  g(0)   Ryd( 5g)     0.00000       5.78217
   605   Cu   20  g(C1)  Ryd( 5g)     0.00000       5.77762
   606   Cu   20  g(S1)  Ryd( 5g)     0.00000       5.78893
   607   Cu   20  g(C2)  Ryd( 5g)     0.00000       5.78596
   608   Cu   20  g(S2)  Ryd( 5g)     0.00000       5.77703
   609   Cu   20  g(C3)  Ryd( 5g)     0.00000       5.78375
   610   Cu   20  g(S3)  Ryd( 5g)     0.00000       5.78952
   611   Cu   20  g(C4)  Ryd( 5g)     0.00000       5.78605
   612   Cu   20  g(S4)  Ryd( 5g)     0.00000       5.78332

 WARNING:  Population inversion found on atom  C    1
           Population inversion found on atom  O    2
           Population inversion found on atom  N    3
           Population inversion found on atom  C    4
           Population inversion found on atom  C    5
           Population inversion found on atom  N    7
           Population inversion found on atom  H    8
           Population inversion found on atom  H    9
           Population inversion found on atom  H   10
           Population inversion found on atom  H   11
           Population inversion found on atom  C   12
           Population inversion found on atom  H   13
           Population inversion found on atom  H   14
           Population inversion found on atom  H   15
           Population inversion found on atom  C   16
           Population inversion found on atom  H   17
           Population inversion found on atom  H   18
           Population inversion found on atom  H   19


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.30806      0.99968     1.67594    0.01632     2.69194
      O    2    0.17582      0.99989     2.81202    0.01228     3.82418
      N    3   -0.16579      0.99964     2.65832    0.00783     3.66579
      C    4   -0.13197      0.99956     2.12083    0.01158     3.13197
      C    5    0.32523      0.99964     1.65652    0.01861     2.67477
      O    6   -0.29659      0.99988     3.27973    0.01699     4.29659
      N    7   -0.21568      0.99964     2.70805    0.00799     3.71568
      H    8    0.12863      0.00000     0.36995    0.00143     0.37137
      H    9    0.13685      0.00000     0.36221    0.00094     0.36315
      H   10    0.22042      0.00000     0.27791    0.00167     0.27958
      H   11    0.21269      0.00000     0.28575    0.00156     0.28731
      C   12   -0.19533      0.99963     2.18742    0.00828     3.19533
      H   13    0.12856      0.00000     0.37074    0.00070     0.37144
      H   14    0.11789      0.00000     0.38123    0.00088     0.38211
      H   15    0.12432      0.00000     0.37494    0.00074     0.37568
      C   16   -0.29901      0.99958     2.29280    0.00663     3.29901
      H   17    0.14375      0.00000     0.35559    0.00066     0.35625
      H   18    0.13934      0.00000     0.35989    0.00077     0.36066
      H   19    0.13322      0.00000     0.36601    0.00077     0.36678
     Cu   20    0.50960      8.99982     4.98841    0.00217    13.99040
 =======================================================================
   * Total *    1.50000     17.99696    29.88423    0.11881    48.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      17.99696 ( 99.9831% of  18)
   Valence                   29.88423 ( 99.6141% of  30)
   Natural Minimal Basis     47.88119 ( 99.7525% of  48)
   Natural Rydberg Basis      0.11881 (  0.2475% of  48)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 0.42)2p( 1.26)3p( 0.01)
      O    2      [core]2S( 0.86)2p( 1.95)3d( 0.01)
      N    3      [core]2S( 0.64)2p( 2.02)
      C    4      [core]2S( 0.52)2p( 1.60)3p( 0.01)
      C    5      [core]2S( 0.40)2p( 1.25)4p( 0.01)
      O    6      [core]2S( 0.86)2p( 2.42)3d( 0.01)
      N    7      [core]2S( 0.64)2p( 2.07)
      H    8            1S( 0.37)
      H    9            1S( 0.36)
      H   10            1S( 0.28)
      H   11            1S( 0.29)
      C   12      [core]2S( 0.55)2p( 1.63)
      H   13            1S( 0.37)
      H   14            1S( 0.38)
      H   15            1S( 0.37)
      C   16      [core]2S( 0.57)2p( 1.73)
      H   17            1S( 0.36)
      H   18            1S( 0.36)
      H   19            1S( 0.37)
     Cu   20      [core]4S( 0.04)3d( 4.95)4p( 0.01)


 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals:

    The hybrids on atom  6 are linearly dependent.  An eigenvalue (  0.000094)
    of the hybrid overlap matrix is too small (<0.00010).

    PRJTHR will be raised from  0.200 to 0.250 and the NBO search repeated.


    The hybrids on atom  6 are linearly dependent.  An eigenvalue (  0.000094)
    of the hybrid overlap matrix is too small (<0.00010).

    PRJTHR will be raised from  0.250 to 0.300 and the NBO search repeated.


    The hybrids on atom  6 are linearly dependent.  An eigenvalue (  0.000094)
    of the hybrid overlap matrix is too small (<0.00010).

    PRJTHR will be raised from  0.300 to 0.350 and the NBO search repeated.


    The hybrids on atom  6 are linearly dependent.  An eigenvalue (  0.000094)
    of the hybrid overlap matrix is too small (<0.00010).

    PRJTHR will be raised from  0.350 to 0.400 and the NBO search repeated.


                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    0.90    46.87075   1.12925     18  21   0   9     2      0    0.06
   2(2)    0.90    46.52315   1.47685     18  22   0   8     4      0    0.05
   3(3)    0.90    46.87075   1.12925     18  21   0   9     2      0    0.06
   4(4)    0.90    46.59244   1.40756     18  23   0   7     2      0    0.05
   5(5)    0.90    46.87075   1.12925     18  21   0   9     2      0    0.06
   6(6)    0.90    46.59244   1.40756     18  23   0   7     2      0    0.05
   7(7)    0.90    46.87075   1.12925     18  21   0   9     2      0    0.06
   8(8)    0.90    46.59244   1.40756     18  23   0   7     2      0    0.05
   9(9)    0.90    46.87075   1.12925     18  21   0   9     2      0    0.06
  10(1)    0.80    46.61032   1.38968     18  21   0   9     1      0    0.06
  11(2)    0.80    46.61563   1.38437     18  21   0   9     2      0    0.05
  12(3)    0.80    46.61032   1.38968     18  21   0   9     1      0    0.06
  13(4)    0.80    46.61563   1.38437     18  21   0   9     2      0    0.05
  14(1)    0.70    46.03362   1.96638     18  16   0  14     0      0    0.20
  15(2)    0.70    46.03362   1.96638     18  16   0  14     0      0    0.20
  16(1)    0.60    40.99464   7.00536     18   5   0  25     0      0    0.39
  17(2)    0.60    41.24067   6.75933     18   6   0  24     1      1    0.36
  18(3)    0.60    41.24067   6.75933     18   6   0  24     1      1    0.36
  19(1)    0.50    40.18833   7.81167     18   1   0  29     0      1    0.36
  20(2)    0.50    40.18833   7.81167     18   1   0  29     0      1    0.36
  21(1)    0.90    46.87075   1.12925     18  21   0   9     2      0    0.06
 -----------------------------------------------------------------------------

 Structure accepted: RESONANCE keyword permits strongly delocalized structure

 --------------------------------------------------------
   Core                     17.99694 ( 99.983% of  18)
   Valence Lewis            28.87381 ( 96.246% of  30)
  ==================       ============================
   Total Lewis              46.87075 ( 97.647% of  48)
  -----------------------------------------------------
   Valence non-Lewis         1.06136 (  2.211% of  48)
   Rydberg non-Lewis         0.06789 (  0.141% of  48)
  ==================       ============================
   Total non-Lewis           1.12925 (  2.353% of  48)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (0.96371) BD ( 1) C   1 - O   2  
                ( 29.73%)   0.5452* C   1 s( 12.66%)p 6.87( 86.93%)d 0.03(  0.39%)
                                                  f 0.00(  0.02%)
                                            0.0001  0.3552 -0.0196 -0.0017 -0.0014
                                           -0.4817  0.0024 -0.0029 -0.0025  0.6190
                                           -0.0083  0.0060  0.0042  0.5030  0.0268
                                           -0.0051  0.0109  0.0134 -0.0096  0.0010
                                            0.0016  0.0016 -0.0010 -0.0234 -0.0062
                                           -0.0022  0.0330  0.0000 -0.0021  0.0436
                                           -0.0083  0.0012  0.0021  0.0056 -0.0114
                                            0.0015  0.0035  0.0032 -0.0068
                ( 70.27%)   0.8383* O   2 s(  9.43%)p 9.56( 90.10%)d 0.05(  0.46%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.3070  0.0044  0.0023 -0.0002
                                           -0.2939 -0.0183 -0.0033  0.0012 -0.0725
                                            0.0039 -0.0010 -0.0001  0.8995 -0.0038
                                            0.0027 -0.0011  0.0152 -0.0045  0.0001
                                           -0.0073  0.0065 -0.0005 -0.0575 -0.0032
                                            0.0001 -0.0034 -0.0072  0.0000  0.0287
                                           -0.0024  0.0005 -0.0022  0.0010 -0.0088
                                           -0.0080 -0.0014  0.0021  0.0027
     2. (0.98382) BD ( 2) C   1 - O   2  
                ( 33.40%)   0.5779* C   1 s( 18.71%)p 4.33( 81.00%)d 0.01(  0.28%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.4319  0.0235  0.0012  0.0022
                                           -0.0713  0.0027 -0.0016 -0.0002 -0.4425
                                            0.0459 -0.0051  0.0053  0.7790 -0.0058
                                            0.0033  0.0050 -0.0118 -0.0073  0.0024
                                            0.0073 -0.0047  0.0001 -0.0384  0.0109
                                            0.0016  0.0035  0.0099  0.0029  0.0276
                                            0.0035  0.0014 -0.0063  0.0040 -0.0064
                                           -0.0070 -0.0005  0.0006  0.0020
                ( 66.60%)   0.8161* O   2 s( 26.97%)p 2.69( 72.52%)d 0.02(  0.48%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5193 -0.0057  0.0062  0.0002
                                           -0.3198 -0.0062 -0.0003 -0.0001  0.7775
                                           -0.0077  0.0024 -0.0015  0.1353  0.0020
                                           -0.0021  0.0006  0.0263  0.0043  0.0001
                                           -0.0138 -0.0012  0.0003  0.0178  0.0094
                                           -0.0003  0.0502  0.0051  0.0007  0.0313
                                            0.0015 -0.0005  0.0051  0.0009 -0.0045
                                            0.0055  0.0036  0.0075 -0.0060
     3. (0.98712) BD ( 1) C   1 - N   3  
                ( 35.97%)   0.5997* C   1 s( 31.94%)p 2.13( 67.89%)d 0.01(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5649 -0.0164 -0.0031  0.0038
                                           -0.5077  0.0123  0.0043  0.0094 -0.6403
                                            0.0271  0.0068  0.0067 -0.1001 -0.0031
                                            0.0030  0.0005 -0.0240 -0.0046  0.0027
                                           -0.0054  0.0037 -0.0019 -0.0140  0.0079
                                           -0.0004  0.0167  0.0009  0.0003  0.0212
                                           -0.0003 -0.0015  0.0004  0.0028  0.0032
                                           -0.0012 -0.0011  0.0059 -0.0002
                ( 64.03%)   0.8002* N   3 s( 32.46%)p 2.08( 67.37%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5697  0.0029  0.0008  0.0003
                                            0.6224 -0.0068 -0.0023 -0.0002  0.4648
                                            0.0020 -0.0050  0.0005 -0.2648 -0.0078
                                           -0.0034 -0.0014  0.0307  0.0021 -0.0001
                                            0.0004  0.0016 -0.0016 -0.0096  0.0015
                                            0.0005 -0.0092  0.0013 -0.0001 -0.0206
                                           -0.0015  0.0007  0.0000 -0.0063 -0.0033
                                            0.0042 -0.0030 -0.0063  0.0038
     4. (0.94703) BD ( 1) C   1 - C  16  
                ( 55.13%)   0.7425* C   1 s( 36.70%)p 1.72( 63.26%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                            0.0003  0.6051  0.0289  0.0029 -0.0004
                                            0.7071  0.0275  0.0030 -0.0020 -0.0830
                                           -0.0101 -0.0048 -0.0007  0.3529  0.0155
                                            0.0040 -0.0019 -0.0030 -0.0002 -0.0009
                                            0.0065  0.0105  0.0028  0.0013 -0.0047
                                           -0.0002 -0.0043  0.0079  0.0013 -0.0061
                                            0.0001 -0.0004 -0.0008  0.0000  0.0003
                                            0.0004 -0.0018 -0.0005 -0.0004
                ( 44.87%)   0.6698* C  16 s( 26.27%)p 2.80( 73.53%)d 0.01(  0.20%)
                                                  f 0.00(  0.00%)
                                            0.0010  0.5122  0.0172  0.0011  0.0002
                                           -0.7361  0.0157 -0.0012  0.0002  0.0972
                                           -0.0007  0.0007 -0.0003 -0.4285  0.0112
                                           -0.0009  0.0002 -0.0085  0.0007 -0.0005
                                            0.0319  0.0029  0.0005 -0.0071  0.0002
                                            0.0000  0.0285 -0.0007  0.0010 -0.0042
                                           -0.0019  0.0003 -0.0006  0.0005  0.0007
                                           -0.0037  0.0010 -0.0002  0.0015
     5. (0.92530) BD ( 1) O   2 - O   6  
                ( 15.48%)   0.3934* O   2 s(  0.05%)p99.99( 99.46%)d 8.79(  0.47%)
                                                  f 0.24(  0.01%)
                                            0.0000 -0.0163  0.0051  0.0156 -0.0003
                                           -0.8876 -0.0664 -0.0041  0.0011 -0.3235
                                           -0.0118  0.0060 -0.0021 -0.3122 -0.0071
                                            0.0003  0.0017  0.0452 -0.0068  0.0000
                                           -0.0421  0.0134 -0.0011  0.0037  0.0017
                                           -0.0003 -0.0040 -0.0031  0.0008 -0.0239
                                            0.0051  0.0001 -0.0005 -0.0019  0.0019
                                           -0.0004  0.0071  0.0057  0.0063
                ( 84.52%)   0.9194* O   6 s(  0.01%)p 1.00( 99.59%)d 0.00(  0.39%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.0016 -0.0080 -0.0006  0.0001
                                            0.8205  0.0142 -0.0025 -0.0010  0.3314
                                            0.0149 -0.0006  0.0000 -0.4607 -0.0147
                                           -0.0008 -0.0001 -0.0216 -0.0011  0.0007
                                           -0.0455  0.0063  0.0001 -0.0124  0.0056
                                           -0.0002  0.0007  0.0021 -0.0001  0.0332
                                           -0.0014 -0.0001 -0.0029  0.0022 -0.0041
                                            0.0007  0.0056 -0.0060 -0.0032
     6. (0.99259) BD ( 1) N   3 - C   4  
                ( 62.00%)   0.7874* N   3 s( 34.93%)p 1.86( 64.94%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5910  0.0054 -0.0012  0.0001
                                           -0.7170 -0.0022  0.0067  0.0004  0.0268
                                            0.0198  0.0007  0.0003 -0.3664 -0.0007
                                            0.0014 -0.0003 -0.0042  0.0020 -0.0009
                                            0.0259  0.0021 -0.0010 -0.0081  0.0014
                                            0.0005  0.0164  0.0035 -0.0002 -0.0096
                                            0.0013  0.0008  0.0060  0.0003  0.0009
                                           -0.0081  0.0013 -0.0038 -0.0015
                ( 38.00%)   0.6164* C   4 s( 23.52%)p 3.25( 76.37%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.4834  0.0393  0.0000 -0.0005
                                            0.7305 -0.0405 -0.0048 -0.0058  0.0016
                                            0.0234 -0.0012 -0.0010  0.4771 -0.0148
                                            0.0006 -0.0036  0.0077 -0.0040  0.0004
                                            0.0169  0.0197 -0.0016  0.0040 -0.0012
                                           -0.0008  0.0137  0.0095  0.0011  0.0018
                                            0.0002 -0.0015  0.0000 -0.0004  0.0015
                                            0.0053 -0.0017 -0.0018  0.0011
     7. (0.99184) BD ( 1) N   3 - H  10  
                ( 72.43%)   0.8511* N   3 s( 30.03%)p 2.33( 69.87%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5479 -0.0056  0.0011 -0.0004
                                            0.1949  0.0028 -0.0010 -0.0003 -0.6742
                                            0.0023 -0.0006  0.0013  0.4540  0.0008
                                           -0.0003 -0.0009 -0.0082 -0.0026 -0.0009
                                            0.0116 -0.0005 -0.0006 -0.0232 -0.0044
                                            0.0000 -0.0122 -0.0056  0.0002 -0.0042
                                           -0.0008  0.0008 -0.0068  0.0023  0.0000
                                           -0.0048 -0.0035 -0.0003  0.0032
                ( 27.57%)   0.5251* H  10 s( 99.81%)p 0.00(  0.18%)d 0.00(  0.00%)
                                            0.9991  0.0023 -0.0004  0.0001  0.0066
                                           -0.0054 -0.0002 -0.0358  0.0037  0.0046
                                            0.0210 -0.0025 -0.0020  0.0019  0.0000
                                            0.0025  0.0026 -0.0001
     8. (0.96378) BD ( 1) C   4 - C   5  
                ( 50.84%)   0.7130* C   4 s( 27.10%)p 2.68( 72.75%)d 0.01(  0.15%)
                                                  f 0.00(  0.00%)
                                            0.0003  0.5205  0.0066 -0.0001  0.0004
                                           -0.6722  0.0051  0.0007 -0.0006  0.1531
                                           -0.0019  0.0014 -0.0001  0.5022  0.0029
                                            0.0021  0.0025 -0.0113  0.0011 -0.0006
                                           -0.0307 -0.0028  0.0010  0.0049  0.0025
                                           -0.0006  0.0191 -0.0019  0.0001  0.0022
                                            0.0019 -0.0010  0.0004 -0.0002  0.0002
                                            0.0041  0.0001  0.0028  0.0009
                ( 49.16%)   0.7011* C   5 s( 33.40%)p 1.99( 66.53%)d 0.00(  0.06%)
                                                  f 0.00(  0.00%)
                                            0.0003  0.5769  0.0353  0.0023  0.0006
                                            0.6243  0.0201 -0.0072 -0.0014 -0.0666
                                           -0.0045 -0.0014  0.0003 -0.5202 -0.0110
                                            0.0053 -0.0007  0.0124 -0.0063 -0.0007
                                            0.0149 -0.0110 -0.0008  0.0049  0.0017
                                            0.0004 -0.0007  0.0053  0.0006  0.0043
                                           -0.0057  0.0016  0.0001 -0.0010 -0.0015
                                           -0.0012 -0.0008  0.0003 -0.0017
     9. (0.97575) BD ( 1) C   4 - H   8  
                ( 62.53%)   0.7907* C   4 s( 23.89%)p 3.18( 76.00%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4885 -0.0181  0.0003 -0.0002
                                            0.0699  0.0026 -0.0009 -0.0009  0.6255
                                            0.0273  0.0000  0.0023 -0.6025  0.0110
                                           -0.0044 -0.0009 -0.0007  0.0029 -0.0006
                                           -0.0004 -0.0010 -0.0003 -0.0245 -0.0056
                                            0.0000 -0.0154 -0.0054  0.0013 -0.0073
                                            0.0046  0.0014  0.0005  0.0001  0.0002
                                            0.0068 -0.0022 -0.0005  0.0001
                ( 37.47%)   0.6122* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0009  0.0002  0.0003 -0.0029
                                            0.0016 -0.0019  0.0221 -0.0035 -0.0031
                                           -0.0052  0.0135  0.0003  0.0000  0.0006
                                            0.0019  0.0001  0.0004
    10. (0.97672) BD ( 1) C   4 - H   9  
                ( 63.27%)   0.7955* C   4 s( 25.59%)p 2.90( 74.32%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5057  0.0105 -0.0001 -0.0001
                                            0.0761  0.0122 -0.0009 -0.0025  0.7636
                                            0.0191  0.0005  0.0008  0.3921 -0.0071
                                            0.0000 -0.0018 -0.0091  0.0011  0.0005
                                           -0.0048  0.0007  0.0004 -0.0175 -0.0020
                                           -0.0019  0.0175  0.0054  0.0008  0.0101
                                            0.0011 -0.0016 -0.0006  0.0006 -0.0027
                                           -0.0069  0.0019 -0.0008 -0.0032
                ( 36.73%)   0.6060* H   9 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0013 -0.0004 -0.0002  0.0048
                                            0.0012 -0.0012  0.0186 -0.0077 -0.0022
                                            0.0029 -0.0105  0.0007  0.0008 -0.0012
                                            0.0014 -0.0016 -0.0017
    11. (0.99537) BD ( 1) C   5 - O   6  
                ( 35.28%)   0.5940* C   5 s( 29.31%)p 2.41( 70.53%)d 0.00(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5406  0.0296  0.0012  0.0026
                                            0.0887  0.0076  0.0020  0.0005 -0.7325
                                            0.0279  0.0038 -0.0050 -0.3983  0.0346
                                            0.0086 -0.0007 -0.0141 -0.0013  0.0001
                                           -0.0121 -0.0013 -0.0011  0.0178 -0.0202
                                           -0.0021 -0.0141  0.0126  0.0024  0.0002
                                           -0.0034 -0.0002  0.0044  0.0005 -0.0047
                                            0.0079  0.0011  0.0022  0.0048
                ( 64.72%)   0.8045* O   6 s( 35.24%)p 1.82( 64.29%)d 0.01(  0.45%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5936  0.0034  0.0052  0.0002
                                            0.1408 -0.0027  0.0001 -0.0001  0.5009
                                           -0.0156 -0.0007  0.0002  0.6096 -0.0156
                                            0.0065 -0.0027 -0.0064 -0.0007  0.0002
                                           -0.0080 -0.0001 -0.0002 -0.0549 -0.0133
                                           -0.0001  0.0235  0.0094 -0.0001 -0.0243
                                            0.0004 -0.0003 -0.0022  0.0011  0.0073
                                           -0.0094  0.0014 -0.0010 -0.0046
    12. (0.98294) BD ( 2) C   5 - O   6  
                ( 21.82%)   0.4671* C   5 s(  2.93%)p32.89( 96.25%)d 0.27(  0.79%)
                                                  f 0.01(  0.03%)
                                           -0.0002 -0.1699  0.0202 -0.0010 -0.0007
                                           -0.4151 -0.0321 -0.0088 -0.0036  0.4811
                                            0.0302 -0.0017  0.0107 -0.7459  0.0168
                                           -0.0020 -0.0021  0.0490  0.0021 -0.0012
                                            0.0568  0.0170 -0.0007  0.0059 -0.0109
                                           -0.0006  0.0037 -0.0204  0.0018  0.0366
                                           -0.0024  0.0028 -0.0064 -0.0046 -0.0089
                                           -0.0007 -0.0144  0.0003 -0.0010
                ( 78.18%)   0.8842* O   6 s(  1.40%)p70.34( 98.18%)d 0.30(  0.42%)
                                                  f 0.01(  0.01%)
                                            0.0001 -0.1174 -0.0134  0.0012  0.0001
                                           -0.5498  0.0092  0.0017  0.0009  0.6426
                                            0.0053 -0.0011  0.0004 -0.5160 -0.0080
                                           -0.0045  0.0001  0.0189  0.0012  0.0000
                                            0.0281 -0.0010  0.0001 -0.0302  0.0057
                                           -0.0004  0.0096  0.0072 -0.0002  0.0438
                                            0.0005  0.0000 -0.0046 -0.0022 -0.0050
                                           -0.0021 -0.0033  0.0043 -0.0056
    13. (0.98483) BD ( 1) C   5 - N   7  
                ( 37.78%)   0.6147* C   5 s( 34.35%)p 1.91( 65.47%)d 0.01(  0.18%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5858 -0.0154 -0.0026  0.0013
                                           -0.6542  0.0295  0.0039  0.0099 -0.4685
                                            0.0179  0.0059  0.0024 -0.0768 -0.0040
                                           -0.0013 -0.0017 -0.0308  0.0009  0.0030
                                           -0.0233 -0.0014  0.0014 -0.0062  0.0025
                                           -0.0013 -0.0087  0.0128 -0.0006  0.0046
                                            0.0014 -0.0018  0.0033  0.0039  0.0015
                                           -0.0001 -0.0009  0.0021 -0.0030
                ( 62.22%)   0.7888* N   7 s( 34.34%)p 1.91( 65.46%)d 0.01(  0.18%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5860  0.0016 -0.0008  0.0001
                                            0.5654 -0.0058 -0.0057 -0.0012  0.5770
                                            0.0000 -0.0012  0.0014 -0.0439  0.0004
                                           -0.0013  0.0013  0.0372  0.0022 -0.0006
                                            0.0021 -0.0004  0.0011  0.0059  0.0028
                                           -0.0022  0.0040  0.0037 -0.0010 -0.0190
                                           -0.0026  0.0008 -0.0017 -0.0045 -0.0057
                                           -0.0030  0.0041 -0.0024  0.0066
    14. (0.99124) BD ( 1) N   7 - H  11  
                ( 71.69%)   0.8467* N   7 s( 28.09%)p 2.56( 71.78%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5299  0.0075 -0.0011  0.0004
                                           -0.0611 -0.0136  0.0019  0.0000  0.6394
                                           -0.0041 -0.0003 -0.0012  0.5523  0.0035
                                           -0.0021 -0.0016  0.0056 -0.0012  0.0010
                                            0.0093 -0.0027  0.0003 -0.0303 -0.0037
                                            0.0003  0.0074  0.0044  0.0008 -0.0116
                                           -0.0001 -0.0007 -0.0058 -0.0010  0.0055
                                           -0.0053  0.0004 -0.0030 -0.0007
                ( 28.31%)   0.5321* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                           -0.9992 -0.0028  0.0005  0.0000 -0.0032
                                            0.0016 -0.0014  0.0263 -0.0031 -0.0038
                                            0.0288 -0.0041 -0.0031 -0.0001  0.0011
                                            0.0033 -0.0033  0.0014
    15. (0.99434) BD ( 1) N   7 - C  12  
                ( 65.19%)   0.8074* N   7 s( 35.37%)p 1.82( 64.54%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5946 -0.0084  0.0005 -0.0002
                                            0.7105 -0.0104 -0.0046  0.0020 -0.1193
                                           -0.0179  0.0020 -0.0005 -0.3547 -0.0114
                                            0.0007 -0.0014  0.0077  0.0015  0.0003
                                            0.0128  0.0025 -0.0003 -0.0153  0.0025
                                            0.0009 -0.0134 -0.0021  0.0003  0.0117
                                           -0.0010 -0.0004  0.0047 -0.0015 -0.0010
                                           -0.0047  0.0028  0.0052 -0.0010
                ( 34.81%)   0.5900* C  12 s( 22.21%)p 3.49( 77.60%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.4693 -0.0425 -0.0009  0.0004
                                           -0.7893  0.0424 -0.0007  0.0062  0.1804
                                           -0.0226 -0.0011  0.0009  0.3429 -0.0220
                                            0.0005 -0.0026  0.0076  0.0074 -0.0002
                                            0.0238  0.0087 -0.0012 -0.0062 -0.0014
                                            0.0002 -0.0303 -0.0066  0.0009  0.0131
                                            0.0020 -0.0001  0.0004  0.0011 -0.0017
                                            0.0030 -0.0022 -0.0010  0.0005
    16. (0.98744) BD ( 1) C  12 - H  13  
                ( 62.62%)   0.7914* C  12 s( 26.15%)p 2.82( 73.71%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5113 -0.0050  0.0004  0.0002
                                           -0.3069  0.0063 -0.0015  0.0023 -0.7139
                                           -0.0173  0.0009 -0.0012  0.3647  0.0001
                                           -0.0003  0.0005  0.0146 -0.0012  0.0013
                                           -0.0080  0.0031 -0.0008 -0.0204  0.0010
                                           -0.0004 -0.0231  0.0004  0.0009 -0.0102
                                            0.0014  0.0003 -0.0018 -0.0004  0.0017
                                           -0.0050  0.0037  0.0042  0.0020
                ( 37.38%)   0.6114* H  13 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0004  0.0001  0.0002 -0.0023
                                            0.0055 -0.0007 -0.0238  0.0043  0.0010
                                            0.0073 -0.0050  0.0004 -0.0017  0.0006
                                            0.0026  0.0027  0.0013
    17. (0.99425) BD ( 1) C  12 - H  14  
                ( 61.76%)   0.7859* C  12 s( 25.83%)p 2.87( 74.03%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5081 -0.0104 -0.0009  0.0000
                                            0.0968  0.0199 -0.0009  0.0005  0.6217
                                            0.0104 -0.0006  0.0010  0.5865 -0.0003
                                            0.0006  0.0014  0.0118 -0.0003 -0.0013
                                            0.0101  0.0002 -0.0009  0.0296 -0.0025
                                            0.0006 -0.0147  0.0005 -0.0009  0.0023
                                            0.0011  0.0009 -0.0014  0.0003  0.0029
                                           -0.0049  0.0040 -0.0007 -0.0015
                ( 38.24%)   0.6184* H  14 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0003  0.0002  0.0001  0.0043
                                            0.0037 -0.0024  0.0193 -0.0018 -0.0018
                                            0.0124 -0.0051 -0.0012 -0.0008 -0.0003
                                           -0.0032  0.0005 -0.0003
    18. (0.98069) BD ( 1) C  12 - H  15  
                ( 61.97%)   0.7872* C  12 s( 25.98%)p 2.84( 73.87%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5096 -0.0076  0.0000  0.0000
                                           -0.5166  0.0078 -0.0031  0.0012  0.2626
                                            0.0035 -0.0015  0.0016 -0.6344 -0.0162
                                            0.0009 -0.0024 -0.0119  0.0024 -0.0005
                                            0.0268 -0.0017  0.0009 -0.0160  0.0014
                                            0.0000  0.0050 -0.0013  0.0005  0.0188
                                           -0.0011 -0.0013 -0.0003 -0.0047  0.0027
                                           -0.0038  0.0042  0.0010  0.0006
                ( 38.03%)   0.6167* H  15 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0004  0.0003  0.0000 -0.0060
                                            0.0081 -0.0007  0.0086 -0.0038  0.0004
                                           -0.0225  0.0052  0.0012  0.0011 -0.0032
                                            0.0017 -0.0007 -0.0020
    19. (0.97833) BD ( 1) C  16 - H  17  
                ( 63.78%)   0.7987* C  16 s( 24.31%)p 3.11( 75.54%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0002  0.4931 -0.0054 -0.0002 -0.0002
                                            0.6679 -0.0079 -0.0010  0.0000  0.0219
                                            0.0027 -0.0002 -0.0007 -0.5554 -0.0163
                                           -0.0014 -0.0005  0.0026 -0.0007  0.0005
                                           -0.0281 -0.0052 -0.0006 -0.0032 -0.0004
                                            0.0008  0.0141  0.0000  0.0009  0.0188
                                           -0.0016 -0.0019  0.0007  0.0015  0.0013
                                           -0.0068 -0.0002  0.0011  0.0003
                ( 36.22%)   0.6018* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0004  0.0003  0.0000  0.0104
                                           -0.0060 -0.0014  0.0014  0.0002  0.0000
                                           -0.0182 -0.0008  0.0016 -0.0001  0.0033
                                            0.0002 -0.0024 -0.0003
    20. (0.98295) BD ( 1) C  16 - H  18  
                ( 63.49%)   0.7968* C  16 s( 24.25%)p 3.12( 75.61%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4924 -0.0045 -0.0006 -0.0002
                                            0.0926 -0.0141 -0.0023 -0.0003  0.6466
                                            0.0110 -0.0003 -0.0002  0.5737 -0.0034
                                           -0.0004  0.0008 -0.0068  0.0016  0.0022
                                           -0.0012 -0.0009  0.0005  0.0306  0.0017
                                            0.0008 -0.0198 -0.0031  0.0003 -0.0031
                                            0.0029  0.0007 -0.0008  0.0020  0.0020
                                           -0.0066  0.0013 -0.0006 -0.0004
                ( 36.51%)   0.6043* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0002  0.0003  0.0001 -0.0065
                                           -0.0044 -0.0003  0.0182 -0.0015 -0.0018
                                            0.0103 -0.0033 -0.0018 -0.0003 -0.0007
                                           -0.0034  0.0016 -0.0006
    21. (0.98001) BD ( 1) C  16 - H  19  
                ( 62.72%)   0.7920* C  16 s( 25.17%)p 2.97( 74.68%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5017  0.0031  0.0000  0.0000
                                           -0.0036  0.0193 -0.0003  0.0001  0.7550
                                            0.0096 -0.0015 -0.0005 -0.4198  0.0073
                                           -0.0001  0.0000 -0.0143  0.0012  0.0026
                                            0.0016  0.0028 -0.0006  0.0223  0.0009
                                            0.0016  0.0230  0.0027  0.0009  0.0135
                                           -0.0019 -0.0010  0.0015 -0.0009 -0.0003
                                            0.0069  0.0000  0.0006 -0.0024
                ( 37.28%)   0.6106* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0001 -0.0004  0.0002  0.0115
                                            0.0053 -0.0008  0.0194 -0.0056 -0.0025
                                           -0.0037  0.0060  0.0010 -0.0003  0.0005
                                           -0.0033 -0.0022 -0.0005
    22. (0.99968) CR ( 1) C   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    23. (0.99989) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0002
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    24. (0.99964) CR ( 1) N   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    25. (0.99955) CR ( 1) C   4           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    26. (0.99964) CR ( 1) C   5           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0000  0.0000
                                           -0.0003  0.0000  0.0000  0.0000  0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    27. (0.99988) CR ( 1) O   6           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0001
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    28. (0.99964) CR ( 1) N   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    29. (0.99963) CR ( 1) C  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    30. (0.99957) CR ( 1) C  16           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0000  0.0000
                                            0.0008  0.0000  0.0000  0.0000 -0.0003
                                            0.0000  0.0000  0.0000  0.0005  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    31. (1.00000) CR ( 1)Cu  20           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    32. (1.00000) CR ( 2)Cu  20           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    33. (0.99992) CR ( 3)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000 -0.0003
                                            0.0000  0.0000  0.0000 -0.0004  0.0000
                                            0.0000  0.0000 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    34. (1.00000) CR ( 4)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    35. (1.00000) CR ( 5)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    36. (1.00000) CR ( 6)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    37. (0.99992) CR ( 7)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000  0.0003
                                            0.0000  0.0000  0.0000  0.0004  0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    38. (1.00000) CR ( 8)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  1.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    39. (0.99998) CR ( 9)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    40. (0.99004) LP ( 1) O   2           s( 63.53%)p 0.57( 36.38%)d 0.00(  0.08%)
                                                  f 0.00(  0.00%)
                                           -0.0004  0.7971 -0.0014  0.0032  0.0000
                                           -0.1139 -0.0026  0.0012 -0.0012  0.5295
                                            0.0001  0.0035  0.0027 -0.2655  0.0010
                                           -0.0025 -0.0011  0.0025  0.0013 -0.0002
                                           -0.0038 -0.0004  0.0000  0.0215  0.0005
                                            0.0002  0.0171 -0.0011 -0.0005  0.0080
                                            0.0014  0.0004  0.0020  0.0002  0.0002
                                            0.0031  0.0013  0.0019 -0.0022
    41. (0.66463) LP ( 1) N   3           s(  2.40%)p40.68( 97.51%)d 0.03(  0.07%)
                                                  f 0.01(  0.02%)
                                            0.0000  0.1547  0.0051 -0.0016  0.0000
                                           -0.2431 -0.0121 -0.0033 -0.0016  0.5721
                                            0.0039  0.0004  0.0019  0.7672 -0.0037
                                            0.0060 -0.0002  0.0053  0.0023  0.0005
                                            0.0068 -0.0017  0.0001  0.0121 -0.0021
                                            0.0007 -0.0183  0.0036 -0.0005 -0.0089
                                           -0.0003 -0.0003 -0.0037  0.0071 -0.0084
                                           -0.0006  0.0089 -0.0020 -0.0040
    42. (0.98568) LP ( 1) O   6           s( 63.30%)p 0.58( 36.54%)d 0.00(  0.16%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.7956 -0.0004  0.0025  0.0001
                                            0.0221  0.0004  0.0013 -0.0002  0.4686
                                            0.0090 -0.0006  0.0040  0.3803 -0.0224
                                            0.0048  0.0009 -0.0022 -0.0002 -0.0001
                                           -0.0002  0.0002  0.0001 -0.0360  0.0024
                                           -0.0004 -0.0034  0.0056 -0.0001 -0.0154
                                            0.0022 -0.0002 -0.0004  0.0003  0.0022
                                           -0.0028  0.0002 -0.0001 -0.0028
    43. (0.71915) LP ( 1) N   7           s(  2.03%)p48.20( 97.84%)d 0.05(  0.11%)
                                                  f 0.01(  0.02%)
                                            0.0000  0.1425  0.0025  0.0012  0.0003
                                            0.4126  0.0016  0.0011 -0.0003 -0.4922
                                           -0.0029 -0.0059  0.0002  0.7522  0.0061
                                            0.0058  0.0006 -0.0007  0.0020 -0.0003
                                            0.0210 -0.0042  0.0010  0.0152 -0.0019
                                           -0.0006  0.0165 -0.0007 -0.0002 -0.0089
                                            0.0016  0.0000 -0.0010 -0.0022  0.0078
                                            0.0058  0.0089  0.0053  0.0018
    44. (0.99995) LP ( 1)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0054  0.0004
                                            0.0002  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0026 -0.0009  0.0008
                                            0.0000  0.0000  0.0000  0.0000  0.0002
                                            0.0004 -0.0004  0.0000  0.0000  0.0000
                                            0.0000  0.0033  0.0009 -0.0004  0.0000
                                            0.0000  0.4932  0.0002  0.0001  0.0000
                                            0.7287 -0.0001  0.0003 -0.0001 -0.1048
                                            0.0001  0.0000  0.0000  0.3045  0.0001
                                            0.0002  0.0000 -0.3493  0.0003 -0.0002
                                            0.0000  0.0007  0.0004  0.0000 -0.0015
                                           -0.0007 -0.0001  0.0000 -0.0002  0.0000
                                           -0.0001 -0.0001  0.0000 -0.0002  0.0005
                                            0.0001 -0.0005 -0.0007 -0.0001  0.0004
                                            0.0004  0.0001  0.0001  0.0000  0.0000
                                            0.0000  0.0000 -0.0001  0.0000  0.0000
                                            0.0000
    45. (0.99988) LP ( 2)Cu  20           s(  0.01%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0088  0.0012
                                            0.0005  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0007  0.0006  0.0014
                                            0.0000  0.0000  0.0000  0.0000 -0.0012
                                           -0.0008 -0.0004 -0.0001  0.0000  0.0000
                                            0.0000 -0.0044 -0.0014  0.0003  0.0000
                                            0.0000  0.6552  0.0007 -0.0005  0.0001
                                            0.0265  0.0006  0.0001  0.0000  0.1225
                                           -0.0002  0.0003  0.0000 -0.3005 -0.0001
                                           -0.0001  0.0000  0.6816  0.0000  0.0000
                                            0.0000 -0.0015 -0.0006 -0.0001 -0.0001
                                           -0.0003  0.0000  0.0002  0.0006  0.0001
                                            0.0002  0.0001  0.0000 -0.0010 -0.0004
                                            0.0000 -0.0007 -0.0009 -0.0001 -0.0002
                                           -0.0004 -0.0001 -0.0001 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    46. (0.99985) LP ( 3)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0039  0.0015
                                            0.0004  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0038 -0.0019 -0.0005
                                            0.0000  0.0000  0.0000  0.0000  0.0012
                                           -0.0018 -0.0007  0.0000  0.0000  0.0000
                                            0.0000 -0.0029 -0.0017 -0.0004  0.0001
                                            0.0000 -0.4700  0.0000  0.0003  0.0000
                                            0.4585 -0.0004 -0.0001  0.0000 -0.4024
                                           -0.0004  0.0000  0.0000  0.2144  0.0004
                                           -0.0003  0.0000  0.6007 -0.0006  0.0001
                                            0.0000 -0.0011 -0.0001  0.0000 -0.0006
                                           -0.0002  0.0000  0.0013  0.0012  0.0001
                                           -0.0002  0.0004  0.0000  0.0010  0.0009
                                            0.0001  0.0004  0.0007  0.0001  0.0000
                                            0.0004  0.0000  0.0000  0.0000  0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    47. (0.99917) LP ( 4)Cu  20           s(  0.08%)p 0.11(  0.01%)d99.99( 99.91%)
                                                  f 0.01(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0001  0.0283 -0.0016
                                           -0.0002  0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0029 -0.0020 -0.0003
                                            0.0000  0.0000  0.0000  0.0000 -0.0084
                                            0.0005  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0007  0.0000  0.0014  0.0000
                                            0.0000 -0.3158 -0.0001  0.0004  0.0000
                                            0.4474 -0.0006  0.0001  0.0000  0.7984
                                            0.0007  0.0003 -0.0001 -0.2460  0.0004
                                            0.0002  0.0000  0.0339  0.0005  0.0004
                                            0.0000 -0.0001 -0.0009 -0.0001 -0.0006
                                           -0.0002  0.0000 -0.0017 -0.0007  0.0000
                                            0.0003 -0.0009 -0.0001  0.0009  0.0007
                                            0.0001  0.0002  0.0005  0.0000 -0.0008
                                           -0.0002 -0.0001 -0.0001  0.0000 -0.0001
                                           -0.0001  0.0000  0.0000 -0.0001 -0.0001
                                            0.0000
    48. (0.95542) LP ( 5)Cu  20           s(  0.72%)p 0.05(  0.03%)d99.99( 99.25%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.0000  0.0005  0.0849 -0.0026
                                            0.0003  0.0012 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0073  0.0015 -0.0009
                                            0.0000  0.0000  0.0000 -0.0005 -0.0161
                                           -0.0002 -0.0014 -0.0002  0.0000  0.0000
                                            0.0002 -0.0017 -0.0019  0.0015  0.0000
                                            0.0000  0.0827  0.0000  0.0000 -0.0001
                                           -0.2404 -0.0011 -0.0002  0.0002  0.4136
                                            0.0016  0.0005 -0.0003  0.8403  0.0032
                                            0.0011 -0.0006  0.2248  0.0001  0.0004
                                           -0.0002 -0.0001 -0.0007 -0.0001  0.0003
                                            0.0001  0.0000 -0.0007  0.0003  0.0000
                                           -0.0011 -0.0012 -0.0001  0.0000 -0.0003
                                           -0.0001  0.0006 -0.0002  0.0000 -0.0005
                                            0.0014  0.0001  0.0000  0.0000 -0.0001
                                           -0.0001  0.0000  0.0000  0.0000 -0.0001
                                           -0.0001
    49. (0.03085) LP*( 6)Cu  20           s( 89.04%)p 0.11(  9.55%)d 0.01(  1.30%)
                                                  f 0.00(  0.10%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.9436 -0.0024
                                           -0.0025 -0.0003  0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.1300 -0.0026 -0.0100
                                            0.0003  0.0000  0.0000  0.0000 -0.2747
                                           -0.0463 -0.0221 -0.0004  0.0001  0.0000
                                            0.0000 -0.0103  0.0094  0.0151 -0.0013
                                            0.0001 -0.0047 -0.0109 -0.0036  0.0016
                                            0.0028 -0.0080 -0.0001  0.0001 -0.0583
                                            0.0392  0.0010  0.0026 -0.0650  0.0516
                                           -0.0003  0.0052 -0.0266  0.0140 -0.0016
                                            0.0033  0.0097 -0.0036 -0.0003 -0.0012
                                           -0.0006  0.0002 -0.0184  0.0056 -0.0004
                                            0.0053 -0.0047 -0.0003  0.0035 -0.0003
                                           -0.0002  0.0030 -0.0015  0.0001 -0.0203
                                            0.0073  0.0002 -0.0011  0.0001 -0.0013
                                           -0.0018  0.0000  0.0002 -0.0003 -0.0016
                                           -0.0005
    50. (0.00269) LP*( 7)Cu  20           s(  2.84%)p33.48( 94.99%)d 0.72(  2.03%)
                                                  f 0.05(  0.14%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.1232  0.1132
                                           -0.0011 -0.0192  0.0009  0.0000  0.0001
                                            0.0000  0.0000 -0.9250  0.0041  0.0733
                                           -0.0013 -0.0001  0.0000  0.0000 -0.0026
                                           -0.1253 -0.0324  0.0014  0.0000  0.0000
                                            0.0000  0.2657 -0.0374 -0.0059 -0.0013
                                            0.0001  0.0016  0.1178  0.0353 -0.0135
                                           -0.0066  0.0444 -0.0273  0.0046 -0.0043
                                            0.0220 -0.0085  0.0048 -0.0031  0.0015
                                           -0.0064  0.0074 -0.0015  0.0379  0.0078
                                            0.0012  0.0025 -0.0056  0.0005  0.0048
                                            0.0042 -0.0013 -0.0144  0.0018  0.0003
                                            0.0182 -0.0060 -0.0005 -0.0058  0.0100
                                           -0.0008  0.0124  0.0154 -0.0023 -0.0092
                                            0.0111 -0.0013 -0.0007 -0.0002 -0.0009
                                           -0.0011  0.0006  0.0005 -0.0010 -0.0009
                                           -0.0001
    51. (0.00126) LP*( 8)Cu  20           s( 12.58%)p 6.86( 86.24%)d 0.09(  1.09%)
                                                  f 0.01(  0.09%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.1496  0.3172
                                            0.0325  0.0421 -0.0009  0.0000  0.0000
                                            0.0000  0.0000  0.0054  0.1052 -0.0056
                                            0.0010  0.0000  0.0000  0.0000  0.6142
                                           -0.5116  0.0117 -0.0048  0.0000  0.0000
                                            0.0000 -0.4342 -0.1472  0.0430  0.0039
                                           -0.0001 -0.0010 -0.0149 -0.0094  0.0023
                                            0.0005  0.0293 -0.0165  0.0010  0.0014
                                            0.0737  0.0113 -0.0137 -0.0029 -0.0399
                                           -0.0077  0.0006 -0.0058 -0.0413 -0.0164
                                            0.0083 -0.0068  0.0077 -0.0003 -0.0071
                                           -0.0002  0.0003 -0.0107  0.0190 -0.0018
                                           -0.0042  0.0121 -0.0003  0.0037  0.0000
                                           -0.0002  0.0026 -0.0018  0.0004 -0.0020
                                            0.0051 -0.0016 -0.0021 -0.0001  0.0000
                                           -0.0032  0.0005  0.0006  0.0010 -0.0010
                                           -0.0010
    52. (0.00055) LP*( 9)Cu  20           s(  0.93%)p99.99( 93.09%)d 5.51(  5.11%)
                                                  f 0.94(  0.87%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0163  0.0937
                                           -0.0133  0.0064 -0.0009  0.0000 -0.0002
                                            0.0000  0.0000  0.1373  0.7912 -0.0605
                                            0.0016  0.0002  0.0000  0.0000  0.0769
                                           -0.0153 -0.0388 -0.0056  0.0002  0.0000
                                            0.0000  0.4780 -0.2141 -0.0195 -0.0019
                                            0.0000 -0.0017 -0.1649 -0.0711  0.0294
                                            0.0023  0.1086  0.0097 -0.0107  0.0003
                                           -0.0457  0.0119  0.0021 -0.0015 -0.0434
                                            0.0032 -0.0001  0.0023 -0.0417 -0.0088
                                            0.0020 -0.0169 -0.0012  0.0001 -0.0197
                                           -0.0034  0.0010  0.0355 -0.0019 -0.0005
                                            0.0194 -0.0054 -0.0003 -0.0322 -0.0223
                                            0.0030 -0.0549 -0.0324  0.0049  0.0264
                                           -0.0025  0.0003  0.0013 -0.0001 -0.0001
                                            0.0013  0.0004 -0.0012 -0.0019  0.0008
                                            0.0021
    53. (0.00664) RY*( 1) C   1           s( 10.88%)p 7.96( 86.57%)d 0.23(  2.47%)
                                                  f 0.01(  0.08%)
                                            0.0000  0.0289  0.3269 -0.0314  0.0067
                                            0.0055 -0.2943  0.0082  0.0120  0.0418
                                            0.7508 -0.0095 -0.0305 -0.0131 -0.4604
                                            0.0093  0.0123  0.0301  0.0355  0.0086
                                            0.0178 -0.0103  0.0052  0.0922  0.0589
                                            0.0064  0.0628  0.0755  0.0062 -0.0093
                                            0.0156 -0.0017 -0.0160 -0.0024  0.0063
                                           -0.0138  0.0057 -0.0005  0.0163
    54. (0.00422) RY*( 2) C   1           s(  2.54%)p13.55( 34.37%)d24.54( 62.27%)
                                                  f 0.33(  0.83%)
                                            0.0000  0.0237  0.1538  0.0233 -0.0247
                                           -0.0485 -0.4591 -0.0023 -0.0565 -0.0216
                                           -0.3305 -0.0403 -0.0080  0.0550 -0.1055
                                           -0.0374 -0.0198  0.1615  0.1500 -0.0241
                                            0.0169 -0.0489  0.0371  0.4048 -0.1727
                                            0.0213 -0.4429  0.0115 -0.0172 -0.4227
                                            0.0079  0.0075 -0.0184 -0.0142  0.0603
                                           -0.0181  0.0547 -0.0111  0.0259
    55. (0.00164) RY*( 3) C   1           s(  1.91%)p31.12( 59.39%)d20.06( 38.28%)
                                                  f 0.22(  0.42%)
                                            0.0000 -0.0008  0.1369 -0.0165 -0.0077
                                           -0.0346  0.6587  0.0748  0.0049  0.0232
                                            0.3312 -0.1250 -0.0024  0.0031  0.1482
                                            0.0733  0.0002  0.0002  0.0790 -0.0051
                                           -0.0926  0.0336  0.0104  0.0591 -0.1232
                                            0.0231 -0.5145 -0.0762  0.0017 -0.2774
                                            0.0074  0.0011  0.0053  0.0002  0.0275
                                           -0.0464  0.0243 -0.0252  0.0088
    56. (0.00068) RY*( 4) C   1           s(  0.35%)p31.42( 11.14%)d99.99( 88.17%)
                                                  f 0.93(  0.33%)
                                            0.0000  0.0040 -0.0172  0.0534  0.0195
                                            0.0118 -0.1565 -0.0092 -0.0868 -0.0220
                                            0.1461  0.0484 -0.0196 -0.0163  0.2188
                                            0.0345 -0.0727  0.7138 -0.1591  0.0008
                                           -0.2006 -0.1009  0.0043 -0.3540 -0.2410
                                           -0.0471 -0.0395 -0.0693  0.0081  0.0140
                                           -0.3227  0.0116 -0.0013 -0.0218  0.0011
                                           -0.0408 -0.0222  0.0063  0.0248
    57. (0.00058) RY*( 5) C   1           s( 22.68%)p 0.80( 18.07%)d 2.60( 58.94%)
                                                  f 0.01(  0.31%)
                                            0.0000  0.0041  0.4761 -0.0037  0.0118
                                           -0.0057 -0.1862  0.0095  0.0509  0.0126
                                           -0.0616 -0.1736 -0.0064 -0.0320  0.3151
                                            0.0900  0.0274 -0.3312 -0.0414 -0.0021
                                           -0.0213 -0.3213  0.0169 -0.2090  0.0442
                                            0.0382 -0.2782  0.3146  0.0280  0.3249
                                           -0.2051  0.0468  0.0190 -0.0228  0.0119
                                           -0.0298  0.0289 -0.0077  0.0159
    58. (0.00037) RY*( 6) C   1           s(  7.95%)p 1.43( 11.35%)d10.09( 80.21%)
                                                  f 0.06(  0.50%)
                                            0.0000  0.0079  0.2742  0.0503  0.0413
                                           -0.0109 -0.1376  0.0349 -0.0309  0.0117
                                           -0.1517 -0.1305 -0.0422 -0.0020 -0.0637
                                            0.2099 -0.0465 -0.0644  0.1547 -0.0251
                                           -0.3742  0.3144 -0.0217 -0.4801  0.2886
                                           -0.0212  0.0045 -0.3027  0.0814 -0.2198
                                            0.2678 -0.0380  0.0215 -0.0362  0.0104
                                           -0.0297  0.0054 -0.0013  0.0466
    59. (0.00019) RY*( 7) C   1           s( 44.61%)p 0.20(  9.06%)d 1.01( 45.15%)
                                                  f 0.03(  1.19%)
                                            0.0000 -0.0134  0.6411 -0.1527 -0.1073
                                           -0.0243  0.1500  0.0277 -0.0464 -0.0136
                                           -0.1430  0.0345 -0.1182 -0.0121  0.1647
                                            0.0212  0.0323  0.0944 -0.1617 -0.0509
                                            0.1651  0.1986  0.0012  0.2010 -0.3282
                                           -0.0304  0.4137 -0.1493 -0.0229 -0.0179
                                            0.0596  0.0167 -0.0174  0.0394 -0.0238
                                           -0.0154 -0.0659 -0.0328 -0.0617
    60. (0.00012) RY*( 8) C   1           s(  1.88%)p34.88( 65.63%)d16.72( 31.46%)
                                                  f 0.55(  1.03%)
                                            0.0000  0.0049  0.1006  0.0672 -0.0645
                                           -0.0084  0.2357  0.0648  0.1132  0.0021
                                           -0.3069 -0.1841 -0.1159 -0.0038 -0.6644
                                           -0.0238  0.0107  0.0854 -0.0872 -0.0287
                                            0.2627  0.0378  0.0291 -0.2528 -0.0613
                                           -0.0213 -0.1564 -0.0495 -0.0179  0.1402
                                           -0.3356  0.0002  0.0249 -0.0098 -0.0906
                                           -0.0241 -0.0017 -0.0004  0.0282
    61. (0.00008) RY*( 9) C   1           s( 10.02%)p 1.66( 16.62%)d 7.02( 70.32%)
                                                  f 0.30(  3.04%)
    62. (0.00005) RY*(10) C   1           s(  7.48%)p 3.05( 22.83%)d 8.75( 65.45%)
                                                  f 0.57(  4.24%)
    63. (0.00003) RY*(11) C   1           s(  8.90%)p 2.21( 19.63%)d 7.73( 68.79%)
                                                  f 0.30(  2.67%)
    64. (0.00000) RY*(12) C   1           s(  1.88%)p47.65( 89.47%)d 4.56(  8.57%)
                                                  f 0.05(  0.09%)
    65. (0.00001) RY*(13) C   1           s(  0.96%)p91.46( 88.21%)d10.86( 10.47%)
                                                  f 0.37(  0.36%)
    66. (0.00000) RY*(14) C   1           s(  0.30%)p99.99( 79.80%)d66.97( 19.90%)
                                                  f 0.01(  0.00%)
    67. (0.00001) RY*(15) C   1           s(  0.26%)p 2.47(  0.65%)d99.99( 96.31%)
                                                  f10.60(  2.78%)
    68. (0.00000) RY*(16) C   1           s( 88.92%)p 0.02(  1.38%)d 0.11(  9.56%)
                                                  f 0.00(  0.15%)
    69. (0.00001) RY*(17) C   1           s(  3.16%)p27.65( 87.32%)d 2.99(  9.43%)
                                                  f 0.03(  0.09%)
    70. (0.00000) RY*(18) C   1           s(  0.19%)p 1.60(  0.30%)d99.99( 99.50%)
                                                  f 0.08(  0.02%)
    71. (0.00000) RY*(19) C   1           s(  0.93%)p99.99( 94.79%)d 4.54(  4.21%)
                                                  f 0.09(  0.08%)
    72. (0.00001) RY*(20) C   1           s(  0.97%)p 6.73(  6.55%)d94.97( 92.45%)
                                                  f 0.02(  0.02%)
    73. (0.00000) RY*(21) C   1           s(  0.10%)p 0.73(  0.07%)d99.99( 99.83%)
                                                  f 0.06(  0.01%)
    74. (0.00000) RY*(22) C   1           s( 80.66%)p 0.02(  1.79%)d 0.22( 17.44%)
                                                  f 0.00(  0.11%)
    75. (0.00001) RY*(23) C   1           s(  1.25%)p 9.91( 12.36%)d69.13( 86.17%)
                                                  f 0.18(  0.23%)
    76. (0.00000) RY*(24) C   1           s(  0.02%)p13.26(  0.24%)d99.99( 99.72%)
                                                  f 1.52(  0.03%)
    77. (0.00001) RY*(25) C   1           s(  0.48%)p99.99( 80.67%)d38.08( 18.38%)
                                                  f 0.96(  0.46%)
    78. (0.00000) RY*(26) C   1           s(  0.23%)p 1.99(  0.45%)d99.99( 99.26%)
                                                  f 0.27(  0.06%)
    79. (0.00000) RY*(27) C   1           s(  0.08%)p 1.40(  0.11%)d99.99( 99.81%)
                                                  f 0.05(  0.00%)
    80. (0.00000) RY*(28) C   1           s(  0.14%)p 1.78(  0.26%)d 4.61(  0.66%)
                                                  f99.99( 98.94%)
    81. (0.00000) RY*(29) C   1           s(  0.04%)p 3.06(  0.11%)d53.45(  1.97%)
                                                  f99.99( 97.87%)
    82. (0.00000) RY*(30) C   1           s(  0.02%)p43.03(  0.75%)d92.78(  1.62%)
                                                  f99.99( 97.62%)
    83. (0.00000) RY*(31) C   1           s(  0.07%)p 9.31(  0.62%)d37.32(  2.50%)
                                                  f99.99( 96.81%)
    84. (0.00000) RY*(32) C   1           s(  0.04%)p 2.11(  0.09%)d99.99(  4.57%)
                                                  f99.99( 95.31%)
    85. (0.00000) RY*(33) C   1           s(  0.02%)p 3.53(  0.05%)d99.99(  1.64%)
                                                  f99.99( 98.29%)
    86. (0.00000) RY*(34) C   1           s(  0.10%)p 2.20(  0.22%)d35.99(  3.67%)
                                                  f99.99( 96.00%)
    87. (0.00211) RY*( 1) O   2           s(  1.86%)p49.91( 92.97%)d 2.76(  5.14%)
                                                  f 0.01(  0.03%)
                                            0.0000 -0.0013 -0.0215  0.1346 -0.0068
                                            0.0746 -0.8982 -0.1154  0.0026  0.0150
                                           -0.2242  0.0333 -0.0230  0.0052 -0.2252
                                           -0.0276  0.0176 -0.0359 -0.0700 -0.0147
                                           -0.1085  0.1297  0.0015 -0.0455  0.0205
                                           -0.0025  0.0946  0.0199  0.0173 -0.0540
                                            0.0369  0.0034  0.0004  0.0035 -0.0040
                                            0.0108 -0.0023 -0.0009 -0.0102
    88. (0.00057) RY*( 2) O   2           s(  7.78%)p10.86( 84.48%)d 0.95(  7.38%)
                                                  f 0.05(  0.36%)
                                            0.0000  0.0000  0.2010  0.1934  0.0013
                                            0.0186 -0.2193 -0.1523  0.0212 -0.0038
                                            0.2876 -0.0147 -0.0039  0.0060  0.8304
                                            0.0089  0.0118  0.0228 -0.0785 -0.0003
                                           -0.1293  0.0434 -0.0112  0.1370  0.0456
                                            0.0210  0.0395 -0.0878 -0.0072  0.0267
                                           -0.1286 -0.0232  0.0177  0.0155 -0.0365
                                           -0.0102  0.0129  0.0181  0.0333
    89. (0.00022) RY*( 3) O   2           s( 20.20%)p 3.04( 61.42%)d 0.87( 17.50%)
                                                  f 0.04(  0.88%)
                                            0.0000 -0.0033  0.2708  0.3587  0.0033
                                            0.0028  0.0676 -0.1500  0.0034  0.0014
                                            0.6193  0.2194 -0.0818 -0.0081 -0.3487
                                           -0.1547  0.0556 -0.1660  0.1418  0.0086
                                           -0.1836 -0.0175  0.0010 -0.1842  0.1523
                                           -0.0248  0.1530 -0.0121 -0.0099 -0.0704
                                            0.0820 -0.0113 -0.0054  0.0001  0.0282
                                            0.0540  0.0307  0.0588 -0.0265
    90. (0.00010) RY*( 4) O   2           s( 11.33%)p 1.45( 16.47%)d 6.14( 69.50%)
                                                  f 0.24(  2.71%)
    91. (0.00009) RY*( 5) O   2           s(  0.34%)p61.38( 20.95%)d99.99( 74.19%)
                                                  f13.25(  4.52%)
    92. (0.00007) RY*( 6) O   2           s(  0.75%)p58.32( 43.90%)d71.64( 53.92%)
                                                  f 1.89(  1.43%)
    93. (0.00006) RY*( 7) O   2           s( 37.38%)p 0.65( 24.37%)d 0.96( 36.01%)
                                                  f 0.06(  2.24%)
    94. (0.00003) RY*( 8) O   2           s(  3.41%)p11.71( 39.92%)d14.13( 48.18%)
                                                  f 2.49(  8.49%)
    95. (0.00000) RY*( 9) O   2           s(  2.13%)p40.00( 85.16%)d 5.54( 11.79%)
                                                  f 0.43(  0.92%)
    96. (0.00000) RY*(10) O   2           s( 15.49%)p 5.22( 80.83%)d 0.24(  3.68%)
                                                  f 0.00(  0.01%)
    97. (0.00000) RY*(11) O   2           s(  0.12%)p99.99( 98.45%)d10.24(  1.22%)
                                                  f 1.79(  0.21%)
    98. (0.00000) RY*(12) O   2           s(  0.23%)p99.99( 96.75%)d12.29(  2.78%)
                                                  f 1.07(  0.24%)
    99. (0.00000) RY*(13) O   2           s(  0.00%)p 1.00( 99.09%)d 0.01(  0.88%)
                                                  f 0.00(  0.02%)
   100. (0.00000) RY*(14) O   2           s(  0.01%)p99.99(  4.82%)d99.99( 95.06%)
                                                  f 7.42(  0.10%)
   101. (0.00000) RY*(15) O   2           s(  0.07%)p 0.81(  0.05%)d99.99( 99.88%)
                                                  f 0.04(  0.00%)
   102. (0.00000) RY*(16) O   2           s( 99.90%)p 0.00(  0.03%)d 0.00(  0.06%)
                                                  f 0.00(  0.00%)
   103. (0.00000) RY*(17) O   2           s(  0.47%)p11.79(  5.50%)d99.99( 93.89%)
                                                  f 0.30(  0.14%)
   104. (0.00000) RY*(18) O   2           s(  0.06%)p 0.61(  0.04%)d99.99( 99.89%)
                                                  f 0.24(  0.01%)
   105. (0.00001) RY*(19) O   2           s(  0.79%)p 8.90(  6.99%)d99.99( 91.31%)
                                                  f 1.16(  0.91%)
   106. (0.00000) RY*(20) O   2           s(  1.19%)p 8.09(  9.58%)d74.62( 88.44%)
                                                  f 0.67(  0.79%)
   107. (0.00000) RY*(21) O   2           s(  0.03%)p 8.55(  0.22%)d99.99( 99.72%)
                                                  f 1.27(  0.03%)
   108. (0.00000) RY*(22) O   2           s( 89.72%)p 0.08(  7.31%)d 0.03(  2.25%)
                                                  f 0.01(  0.71%)
   109. (0.00000) RY*(23) O   2           s(  3.30%)p 2.12(  7.00%)d26.97( 89.13%)
                                                  f 0.17(  0.57%)
   110. (0.00000) RY*(24) O   2           s(  0.16%)p 1.39(  0.22%)d99.99( 99.59%)
                                                  f 0.19(  0.03%)
   111. (0.00001) RY*(25) O   2           s(  1.34%)p 1.76(  2.37%)d71.37( 95.80%)
                                                  f 0.37(  0.49%)
   112. (0.00000) RY*(26) O   2           s(  0.03%)p93.12(  2.66%)d99.99( 97.28%)
                                                  f 1.16(  0.03%)
   113. (0.00000) RY*(27) O   2           s(  0.04%)p 4.88(  0.20%)d99.99( 99.75%)
                                                  f 0.18(  0.01%)
   114. (0.00000) RY*(28) O   2           s(  0.06%)p 4.59(  0.26%)d15.62(  0.90%)
                                                  f99.99( 98.78%)
   115. (0.00000) RY*(29) O   2           s(  0.02%)p 8.60(  0.15%)d30.14(  0.53%)
                                                  f99.99( 99.31%)
   116. (0.00000) RY*(30) O   2           s(  0.12%)p 5.76(  0.69%)d 9.77(  1.17%)
                                                  f99.99( 98.02%)
   117. (0.00000) RY*(31) O   2           s(  0.32%)p14.79(  4.71%)d20.31(  6.46%)
                                                  f99.99( 88.51%)
   118. (0.00000) RY*(32) O   2           s(  0.04%)p11.23(  0.40%)d24.53(  0.88%)
                                                  f99.99( 98.68%)
   119. (0.00000) RY*(33) O   2           s(  0.96%)p 3.35(  3.22%)d 2.11(  2.03%)
                                                  f97.53( 93.79%)
   120. (0.00000) RY*(34) O   2           s(  0.38%)p 0.90(  0.35%)d 6.03(  2.32%)
                                                  f99.99( 96.95%)
   121. (0.00163) RY*( 1) N   3           s(  0.38%)p99.99( 89.11%)d27.62( 10.40%)
                                                  f 0.31(  0.12%)
                                            0.0000 -0.0126  0.0599  0.0038 -0.0014
                                            0.0047 -0.7124 -0.0054  0.0237 -0.0100
                                            0.4712  0.0338  0.0151 -0.0063  0.3986
                                           -0.0170 -0.0156  0.0895  0.0375  0.0141
                                            0.0590  0.0296  0.0062 -0.0700  0.0457
                                            0.0097 -0.2405  0.1413 -0.0112  0.0662
                                            0.0081  0.0218 -0.0030  0.0026  0.0062
                                            0.0053  0.0131  0.0028 -0.0301
   122. (0.00109) RY*( 2) N   3           s( 11.78%)p 6.64( 78.19%)d 0.84(  9.91%)
                                                  f 0.01(  0.12%)
                                            0.0000 -0.0181  0.3422  0.0204  0.0011
                                            0.0064 -0.0200  0.0135  0.0244 -0.0146
                                            0.4892 -0.0547  0.0136  0.0044 -0.7326
                                            0.0075  0.0346  0.1005  0.1016  0.0152
                                            0.1167  0.0201 -0.0062  0.0332  0.1373
                                            0.0167  0.0324  0.1541  0.0225 -0.1364
                                           -0.0115 -0.0103 -0.0010 -0.0064 -0.0077
                                           -0.0015 -0.0030 -0.0259  0.0198
   123. (0.00049) RY*( 3) N   3           s( 23.97%)p 1.15( 27.57%)d 1.96( 47.07%)
                                                  f 0.06(  1.39%)
                                            0.0000 -0.0091  0.4894 -0.0103 -0.0054
                                            0.0167  0.2850 -0.0867  0.0678  0.0055
                                            0.1395 -0.0898  0.0548  0.0088  0.3815
                                            0.0767  0.0017  0.1161 -0.0466  0.0429
                                            0.5207 -0.2284  0.0331 -0.0557 -0.0075
                                           -0.0062  0.3249 -0.0685 -0.0014  0.1161
                                           -0.0399 -0.0180 -0.0192  0.0407  0.0654
                                            0.0054  0.0469  0.0731  0.0081
   124. (0.00030) RY*( 4) N   3           s( 18.66%)p 3.14( 58.54%)d 1.21( 22.54%)
                                                  f 0.01(  0.26%)
                                            0.0000 -0.0085  0.4303  0.0361 -0.0077
                                           -0.0120 -0.3551 -0.0131  0.1105 -0.0063
                                           -0.6281  0.0075 -0.0050 -0.0072 -0.1993
                                           -0.0860  0.0712  0.1346 -0.1591 -0.0331
                                            0.2012  0.0265 -0.0021 -0.2763 -0.0583
                                           -0.0061 -0.2379  0.0146 -0.0186 -0.0445
                                            0.0252  0.0094  0.0196  0.0240  0.0028
                                            0.0080  0.0127  0.0137 -0.0349
   125. (0.00020) RY*( 5) N   3           s(  5.76%)p 1.15(  6.62%)d14.90( 85.77%)
                                                  f 0.32(  1.85%)
                                            0.0000  0.0007  0.2390 -0.0218  0.0021
                                            0.0055  0.0522 -0.0173  0.0251 -0.0059
                                           -0.0136 -0.0196  0.0615 -0.0090  0.1431
                                           -0.1873  0.0503 -0.3199  0.2416  0.0282
                                            0.1284  0.1886 -0.0340  0.4544  0.0171
                                            0.0363 -0.2934 -0.2770 -0.0112 -0.4219
                                            0.3056 -0.0229 -0.0388 -0.0173  0.0079
                                           -0.0090 -0.0245  0.1261 -0.0030
   126. (0.00015) RY*( 6) N   3           s(  5.03%)p 3.23( 16.26%)d15.40( 77.49%)
                                                  f 0.24(  1.22%)
                                            0.0000  0.0050  0.2175 -0.0508  0.0205
                                           -0.0005  0.2786 -0.1704  0.1313  0.0188
                                            0.1221  0.0333  0.1340 -0.0091  0.0243
                                           -0.0589  0.0179 -0.4883  0.1666  0.0294
                                           -0.1863 -0.0034 -0.0260 -0.4065  0.0157
                                           -0.0077 -0.4142  0.0632 -0.0548  0.3049
                                           -0.1877  0.0099  0.0073  0.0436  0.0007
                                            0.0525 -0.0470 -0.0185 -0.0700
   127. (0.00009) RY*( 7) N   3           s( 10.56%)p 0.37(  3.93%)d 7.95( 83.95%)
                                                  f 0.15(  1.56%)
   128. (0.00006) RY*( 8) N   3           s( 10.36%)p 2.23( 23.06%)d 6.02( 62.42%)
                                                  f 0.40(  4.16%)
   129. (0.00003) RY*( 9) N   3           s(  0.20%)p71.77( 14.03%)d99.99( 79.67%)
                                                  f31.25(  6.11%)
   130. (0.00002) RY*(10) N   3           s(  7.63%)p 2.37( 18.08%)d 8.12( 61.92%)
                                                  f 1.62( 12.36%)
   131. (0.00001) RY*(11) N   3           s(  0.39%)p99.99( 77.63%)d56.93( 21.95%)
                                                  f 0.09(  0.03%)
   132. (0.00000) RY*(12) N   3           s(  0.07%)p99.99( 97.87%)d27.85(  2.00%)
                                                  f 0.78(  0.06%)
   133. (0.00000) RY*(13) N   3           s(  0.04%)p99.99( 89.20%)d99.99( 10.08%)
                                                  f18.10(  0.68%)
   134. (0.00001) RY*(14) N   3           s(  1.56%)p 5.88(  9.16%)d57.21( 89.18%)
                                                  f 0.06(  0.10%)
   135. (0.00000) RY*(15) N   3           s(  0.02%)p11.64(  0.26%)d99.99( 99.55%)
                                                  f 7.65(  0.17%)
   136. (0.00000) RY*(16) N   3           s( 99.63%)p 0.00(  0.07%)d 0.00(  0.26%)
                                                  f 0.00(  0.03%)
   137. (0.00000) RY*(17) N   3           s(  0.33%)p99.99( 86.70%)d36.66( 12.09%)
                                                  f 2.69(  0.89%)
   138. (0.00000) RY*(18) N   3           s(  0.01%)p 1.00(  0.15%)d99.99( 99.83%)
                                                  f 0.10(  0.02%)
   139. (0.00001) RY*(19) N   3           s(  0.02%)p99.99( 95.78%)d99.99(  4.15%)
                                                  f 3.49(  0.06%)
   140. (0.00001) RY*(20) N   3           s(  0.99%)p 4.38(  4.33%)d95.79( 94.67%)
                                                  f 0.02(  0.02%)
   141. (0.00000) RY*(21) N   3           s(  0.01%)p 1.00(  0.11%)d99.99( 99.88%)
                                                  f 0.06(  0.01%)
   142. (0.00000) RY*(22) N   3           s(  2.52%)p36.10( 91.03%)d 2.50(  6.29%)
                                                  f 0.06(  0.16%)
   143. (0.00001) RY*(23) N   3           s(  0.25%)p26.64(  6.58%)d99.99( 93.16%)
                                                  f 0.03(  0.01%)
   144. (0.00000) RY*(24) N   3           s(  0.00%)p 1.00(  0.22%)d99.99( 99.75%)
                                                  f 0.10(  0.02%)
   145. (0.00001) RY*(25) N   3           s( 97.59%)p 0.01(  1.01%)d 0.01(  1.29%)
                                                  f 0.00(  0.11%)
   146. (0.00000) RY*(26) N   3           s(  1.29%)p 1.27(  1.65%)d74.92( 96.84%)
                                                  f 0.17(  0.22%)
   147. (0.00000) RY*(27) N   3           s(  0.03%)p 7.98(  0.25%)d99.99( 99.67%)
                                                  f 1.42(  0.04%)
   148. (0.00000) RY*(28) N   3           s(  0.35%)p 1.32(  0.47%)d 5.63(  1.99%)
                                                  f99.99( 97.19%)
   149. (0.00000) RY*(29) N   3           s(  0.02%)p13.07(  0.25%)d99.99(  3.98%)
                                                  f99.99( 95.75%)
   150. (0.00000) RY*(30) N   3           s(  0.01%)p 1.00(  0.10%)d24.47(  2.51%)
                                                  f99.99( 97.38%)
   151. (0.00000) RY*(31) N   3           s(  0.64%)p 1.30(  0.84%)d 8.31(  5.35%)
                                                  f99.99( 93.17%)
   152. (0.00000) RY*(32) N   3           s(  0.01%)p11.09(  0.15%)d99.99(  1.51%)
                                                  f99.99( 98.34%)
   153. (0.00000) RY*(33) N   3           s(  0.02%)p43.73(  0.88%)d99.99( 11.03%)
                                                  f99.99( 88.07%)
   154. (0.00000) RY*(34) N   3           s(  0.05%)p 4.45(  0.22%)d28.27(  1.42%)
                                                  f99.99( 98.31%)
   155. (0.00320) RY*( 1) C   4           s(  1.22%)p76.41( 93.35%)d 4.28(  5.23%)
                                                  f 0.16(  0.20%)
                                            0.0000  0.0014  0.1055 -0.0309  0.0117
                                           -0.0011 -0.4904  0.0361  0.0399  0.0313
                                           -0.8249  0.0010  0.0192 -0.0128 -0.0570
                                            0.0693 -0.0104 -0.0720  0.0799  0.0112
                                            0.0963 -0.0542  0.0072 -0.0314  0.1097
                                            0.0143  0.1163 -0.0205 -0.0104 -0.0070
                                           -0.0302 -0.0103 -0.0162 -0.0160 -0.0030
                                            0.0178  0.0209 -0.0141  0.0225
   156. (0.00134) RY*( 2) C   4           s(  0.86%)p53.32( 45.63%)d62.24( 53.26%)
                                                  f 0.29(  0.25%)
                                            0.0000 -0.0059  0.0905 -0.0175  0.0048
                                           -0.0333 -0.2907  0.1417  0.0101 -0.0002
                                            0.3297  0.0187 -0.0062 -0.0265 -0.4754
                                            0.1058 -0.0599  0.0472 -0.0502 -0.0140
                                            0.4184 -0.1327  0.0354  0.1794 -0.1074
                                           -0.0039  0.4404 -0.2259  0.0159  0.2066
                                           -0.0415 -0.0191  0.0199  0.0287  0.0177
                                           -0.0059  0.0128 -0.0231  0.0145
   157. (0.00072) RY*( 3) C   4           s( 41.27%)p 0.35( 14.45%)d 1.03( 42.70%)
                                                  f 0.04(  1.57%)
                                            0.0000 -0.0040  0.6423  0.0020  0.0119
                                           -0.0056  0.0362 -0.1421  0.0125 -0.0044
                                            0.1167  0.0443 -0.0587 -0.0332  0.2654
                                            0.1617 -0.0784 -0.3396  0.0430  0.0111
                                           -0.0828 -0.1893 -0.0019  0.1066 -0.0255
                                           -0.0090  0.2295  0.2974  0.0102 -0.0142
                                           -0.3326 -0.0535 -0.0140 -0.0984  0.0302
                                           -0.0372 -0.0017  0.0460 -0.0378
   158. (0.00055) RY*( 4) C   4           s(  1.82%)p26.42( 48.14%)d27.15( 49.49%)
                                                  f 0.30(  0.55%)
                                            0.0000 -0.0237  0.1317 -0.0152  0.0099
                                           -0.0230 -0.5981 -0.1419 -0.0456 -0.0061
                                            0.2536  0.1305 -0.1074 -0.0141  0.0011
                                           -0.0358  0.0809  0.2710 -0.3466 -0.0023
                                           -0.3888  0.1158 -0.0083 -0.1967 -0.0395
                                           -0.0264  0.0346  0.0677 -0.0391 -0.2775
                                            0.1053 -0.0177 -0.0303 -0.0585 -0.0286
                                            0.0100 -0.0079  0.0103 -0.0055
   159. (0.00038) RY*( 5) C   4           s( 22.04%)p 2.44( 53.76%)d 1.06( 23.36%)
                                                  f 0.04(  0.85%)
                                            0.0000  0.0033  0.4646  0.0587 -0.0335
                                           -0.0070  0.1984  0.1286  0.1121  0.0051
                                           -0.0891  0.0195  0.1130 -0.0125 -0.6649
                                           -0.0727 -0.0184  0.0131 -0.0705 -0.0943
                                           -0.1536 -0.0017 -0.0154  0.0185  0.0640
                                            0.0535 -0.3826  0.1086 -0.0787 -0.1033
                                            0.1085  0.0394  0.0413  0.0213  0.0257
                                           -0.0463 -0.0051  0.0149 -0.0571
   160. (0.00024) RY*( 6) C   4           s(  2.59%)p15.35( 39.68%)d22.03( 56.96%)
                                                  f 0.30(  0.78%)
                                            0.0000 -0.0121  0.1484 -0.0346 -0.0499
                                           -0.0329 -0.3965  0.2178  0.0889  0.0091
                                            0.2390 -0.2320  0.0271  0.0111  0.2562
                                           -0.0722 -0.0199 -0.0146  0.2133  0.0215
                                            0.4070  0.0909 -0.0326  0.1802  0.1319
                                           -0.0255 -0.5202  0.1144  0.0503 -0.0880
                                            0.0594 -0.0224  0.0558  0.0286  0.0334
                                           -0.0346 -0.0059 -0.0288 -0.0252
   161. (0.00012) RY*( 7) C   4           s(  0.32%)p47.62( 15.25%)d99.99( 82.91%)
                                                  f 4.74(  1.52%)
                                            0.0000  0.0016  0.0457  0.0281  0.0179
                                            0.0051 -0.1591  0.0179  0.1619 -0.0076
                                            0.0608  0.2027 -0.0499  0.0043  0.0201
                                           -0.1396  0.1827  0.0804  0.1651  0.1987
                                           -0.2181 -0.3363  0.0453 -0.2130 -0.0843
                                           -0.0231 -0.2666 -0.0474  0.0339  0.6718
                                           -0.1096  0.0488  0.0254 -0.0209  0.0027
                                           -0.0144  0.0032 -0.0278  0.1145
   162. (0.00009) RY*( 8) C   4           s( 12.42%)p 1.81( 22.47%)d 4.69( 58.25%)
                                                  f 0.55(  6.86%)
   163. (0.00006) RY*( 9) C   4           s(  3.99%)p 5.06( 20.20%)d16.57( 66.16%)
                                                  f 2.42(  9.65%)
   164. (0.00004) RY*(10) C   4           s(  3.55%)p 9.96( 35.40%)d15.25( 54.21%)
                                                  f 1.92(  6.84%)
   165. (0.00003) RY*(11) C   4           s(  5.53%)p 7.32( 40.53%)d 9.15( 50.65%)
                                                  f 0.59(  3.29%)
   166. (0.00002) RY*(12) C   4           s(  3.21%)p12.31( 39.54%)d17.13( 55.04%)
                                                  f 0.69(  2.20%)
   167. (0.00000) RY*(13) C   4           s(  1.69%)p48.07( 81.32%)d 9.76( 16.52%)
                                                  f 0.28(  0.47%)
   168. (0.00001) RY*(14) C   4           s(  6.95%)p 4.23( 29.44%)d 8.87( 61.63%)
                                                  f 0.28(  1.98%)
   169. (0.00000) RY*(15) C   4           s(  0.76%)p14.65( 11.08%)d99.99( 86.75%)
                                                  f 1.87(  1.41%)
   170. (0.00000) RY*(16) C   4           s( 56.53%)p 0.49( 27.74%)d 0.20( 11.55%)
                                                  f 0.07(  4.18%)
   171. (0.00000) RY*(17) C   4           s(  0.80%)p55.66( 44.72%)d66.07( 53.09%)
                                                  f 1.72(  1.39%)
   172. (0.00000) RY*(18) C   4           s(  0.10%)p34.34(  3.57%)d99.99( 96.18%)
                                                  f 1.39(  0.14%)
   173. (0.00000) RY*(19) C   4           s(  3.01%)p25.95( 78.09%)d 6.07( 18.26%)
                                                  f 0.21(  0.63%)
   174. (0.00000) RY*(20) C   4           s( 90.68%)p 0.08(  7.01%)d 0.02(  1.86%)
                                                  f 0.01(  0.46%)
   175. (0.00000) RY*(21) C   4           s(  0.21%)p 7.73(  1.66%)d99.99( 97.91%)
                                                  f 1.02(  0.22%)
   176. (0.00000) RY*(22) C   4           s(  8.35%)p 7.37( 61.57%)d 3.22( 26.90%)
                                                  f 0.38(  3.18%)
   177. (0.00000) RY*(23) C   4           s(  7.09%)p 0.67(  4.78%)d11.94( 84.69%)
                                                  f 0.49(  3.45%)
   178. (0.00000) RY*(24) C   4           s(  0.04%)p96.24(  3.41%)d99.99( 96.46%)
                                                  f 2.70(  0.10%)
   179. (0.00001) RY*(25) C   4           s( 20.69%)p 2.57( 53.23%)d 1.14( 23.58%)
                                                  f 0.12(  2.49%)
   180. (0.00000) RY*(26) C   4           s(  3.07%)p 2.08(  6.39%)d29.05( 89.08%)
                                                  f 0.48(  1.46%)
   181. (0.00000) RY*(27) C   4           s(  0.21%)p 4.77(  1.01%)d99.99( 98.76%)
                                                  f 0.11(  0.02%)
   182. (0.00000) RY*(28) C   4           s(  0.07%)p31.62(  2.14%)d30.95(  2.09%)
                                                  f99.99( 95.70%)
   183. (0.00000) RY*(29) C   4           s(  0.02%)p99.99(  3.03%)d99.99(  4.71%)
                                                  f99.99( 92.24%)
   184. (0.00000) RY*(30) C   4           s(  0.01%)p 1.00(  1.37%)d 1.35(  1.84%)
                                                  f70.67( 96.78%)
   185. (0.00000) RY*(31) C   4           s(  0.07%)p58.94(  3.99%)d38.37(  2.60%)
                                                  f99.99( 93.35%)
   186. (0.00000) RY*(32) C   4           s(  0.16%)p10.50(  1.69%)d17.84(  2.87%)
                                                  f99.99( 95.27%)
   187. (0.00000) RY*(33) C   4           s(  0.48%)p 6.18(  2.95%)d37.57( 17.94%)
                                                  f99.99( 78.63%)
   188. (0.00000) RY*(34) C   4           s(  0.08%)p24.25(  1.97%)d74.88(  6.07%)
                                                  f99.99( 91.88%)
   189. (0.00721) RY*( 1) C   5           s( 10.93%)p 7.88( 86.08%)d 0.26(  2.83%)
                                                  f 0.01(  0.16%)
                                            0.0000  0.0313  0.3281 -0.0242 -0.0050
                                            0.0139 -0.0013  0.0054  0.0087  0.0167
                                            0.6823 -0.0475 -0.0306  0.0539  0.6232
                                           -0.0074 -0.0144  0.0171  0.0185  0.0032
                                            0.0215 -0.0421  0.0048 -0.0560 -0.0828
                                           -0.0041  0.0858 -0.0259  0.0088  0.0655
                                           -0.0542  0.0096 -0.0114 -0.0059 -0.0204
                                            0.0197 -0.0046  0.0134  0.0202
   190. (0.00586) RY*( 2) C   5           s(  0.85%)p28.44( 24.15%)d86.83( 73.73%)
                                                  f 1.50(  1.28%)
                                            0.0000  0.0282  0.0875  0.0054 -0.0043
                                           -0.0051 -0.3956 -0.0580 -0.0190 -0.0775
                                           -0.2086 -0.1124  0.0325  0.0557  0.0972
                                            0.0721  0.0154  0.4467  0.0263 -0.0356
                                            0.6795  0.0820  0.0087  0.0563 -0.0683
                                            0.0143  0.1156 -0.1718  0.0304  0.0523
                                           -0.1112  0.0189 -0.0224 -0.0574  0.0190
                                            0.0127 -0.0859  0.0313 -0.0102
   191. (0.00227) RY*( 3) C   5           s(  0.10%)p99.99( 69.38%)d99.99( 30.23%)
                                                  f 2.69(  0.28%)
                                            0.0000  0.0179  0.0233  0.0116 -0.0063
                                            0.0023 -0.8027  0.0273 -0.0282 -0.0028
                                           -0.1173  0.0244  0.0063 -0.0251  0.1433
                                           -0.0974  0.0544 -0.1343 -0.0362  0.0096
                                           -0.3374  0.0507 -0.0122 -0.2034  0.0549
                                           -0.0003  0.1544  0.2464 -0.0122 -0.1767
                                            0.0763 -0.0141  0.0411  0.0049 -0.0013
                                           -0.0245  0.0187  0.0049  0.0104
   192. (0.00103) RY*( 4) C   5           s(  7.78%)p 1.29( 10.01%)d10.44( 81.21%)
                                                  f 0.13(  1.00%)
                                            0.0000 -0.0051  0.2775  0.0127 -0.0245
                                           -0.0197  0.2255 -0.0218  0.0336  0.0136
                                           -0.0587  0.1341 -0.1273  0.0007  0.0692
                                            0.0307 -0.0612  0.2389  0.0138 -0.0182
                                            0.1542  0.2089 -0.0089 -0.0164  0.2332
                                           -0.0161 -0.1293  0.5002 -0.0104 -0.5872
                                            0.1413 -0.0167  0.0849  0.0009  0.0164
                                           -0.0032 -0.0290 -0.0402 -0.0050
   193. (0.00059) RY*( 5) C   5           s( 19.35%)p 2.11( 40.87%)d 2.04( 39.54%)
                                                  f 0.01(  0.24%)
                                            0.0000  0.0045  0.4375 -0.0426 -0.0163
                                           -0.0190  0.1141  0.0292  0.0556  0.0267
                                           -0.5405 -0.0040 -0.0264  0.0021  0.3081
                                            0.0382 -0.0381 -0.3699  0.1985 -0.0161
                                            0.0404 -0.1233  0.0150  0.0003 -0.4271
                                           -0.0153 -0.1061  0.0265  0.0267  0.0628
                                            0.0491 -0.0128 -0.0215 -0.0101  0.0132
                                           -0.0190  0.0180 -0.0293  0.0084
   194. (0.00042) RY*( 6) C   5           s( 17.75%)p 1.55( 27.47%)d 3.03( 53.83%)
                                                  f 0.05(  0.95%)
                                            0.0000  0.0063  0.4195 -0.0087  0.0375
                                           -0.0049 -0.2623 -0.0883  0.1099  0.0040
                                            0.1519  0.0512 -0.1834  0.0328 -0.3320
                                            0.0375 -0.1177 -0.0196 -0.2143 -0.0035
                                           -0.0457  0.1076 -0.0489  0.2406  0.0107
                                           -0.0395 -0.5325  0.1237 -0.0057  0.3087
                                           -0.1449  0.0339 -0.0566 -0.0230 -0.0092
                                            0.0648 -0.0200 -0.0046  0.0328
   195. (0.00031) RY*( 7) C   5           s( 21.65%)p 0.50( 10.92%)d 2.99( 64.69%)
                                                  f 0.13(  2.74%)
                                            0.0000 -0.0129  0.4592  0.0374 -0.0641
                                           -0.0151  0.1030 -0.1794  0.0021 -0.0078
                                           -0.0858 -0.1002  0.0519  0.0087 -0.1589
                                           -0.0701  0.1254 -0.1597 -0.0932 -0.0154
                                            0.0126  0.0929  0.0575  0.1444  0.4281
                                            0.0122  0.5775 -0.0013 -0.0425  0.2322
                                            0.0688  0.0462  0.0625  0.0555 -0.0315
                                           -0.0565  0.1243 -0.0181 -0.0214
   196. (0.00018) RY*( 8) C   5           s(  1.37%)p28.78( 39.48%)d42.55( 58.37%)
                                                  f 0.56(  0.77%)
                                            0.0000 -0.0006  0.1089 -0.0432 -0.0001
                                            0.0042 -0.1266  0.0364 -0.1113 -0.0029
                                            0.3490 -0.0242  0.1359  0.0079 -0.4717
                                           -0.0328  0.0234 -0.1572  0.5583  0.0219
                                            0.2012 -0.0878  0.0402  0.0702 -0.2893
                                           -0.0349  0.1265  0.1532  0.0531 -0.1233
                                            0.2169 -0.0515  0.0195 -0.0128  0.0496
                                           -0.0283  0.0190 -0.0068  0.0592
   197. (0.00013) RY*( 9) C   5           s( 17.76%)p 0.40(  7.19%)d 4.21( 74.78%)
                                                  f 0.01(  0.27%)
                                            0.0000 -0.0039  0.4073 -0.1057 -0.0227
                                           -0.0160 -0.0147  0.0521 -0.1447 -0.0099
                                           -0.0089  0.0129  0.0347 -0.0027 -0.1998
                                           -0.0189  0.0770  0.1610  0.0383 -0.0086
                                           -0.1989 -0.1478 -0.0057 -0.3312  0.0975
                                            0.0352 -0.1420 -0.6201 -0.0395 -0.3599
                                           -0.0515 -0.0063  0.0171  0.0278  0.0012
                                            0.0121 -0.0067  0.0368 -0.0070
   198. (0.00006) RY*(10) C   5           s(  0.36%)p99.99( 48.30%)d99.99( 48.54%)
                                                  f 7.86(  2.80%)
   199. (0.00004) RY*(11) C   5           s(  4.05%)p 3.06( 12.39%)d19.76( 80.04%)
                                                  f 0.87(  3.52%)
   200. (0.00004) RY*(12) C   5           s( 16.03%)p 0.92( 14.78%)d 4.23( 67.82%)
                                                  f 0.09(  1.36%)
   201. (0.00004) RY*(13) C   5           s(  9.81%)p 2.06( 20.17%)d 7.02( 68.84%)
                                                  f 0.12(  1.18%)
   202. (0.00002) RY*(14) C   5           s(  6.88%)p 3.31( 22.80%)d 9.77( 67.22%)
                                                  f 0.45(  3.10%)
   203. (0.00000) RY*(15) C   5           s(  0.68%)p 0.36(  0.24%)d99.99( 99.06%)
                                                  f 0.01(  0.01%)
   204. (0.00000) RY*(16) C   5           s(  0.31%)p99.99( 90.50%)d29.68(  9.07%)
                                                  f 0.41(  0.12%)
   205. (0.00001) RY*(17) C   5           s(  0.80%)p99.99( 90.22%)d11.16(  8.96%)
                                                  f 0.01(  0.01%)
   206. (0.00000) RY*(18) C   5           s(  0.12%)p 2.98(  0.35%)d99.99( 99.49%)
                                                  f 0.43(  0.05%)
   207. (0.00000) RY*(19) C   5           s( 61.43%)p 0.07(  4.33%)d 0.55( 33.83%)
                                                  f 0.01(  0.41%)
   208. (0.00001) RY*(20) C   5           s(  0.98%)p24.98( 24.38%)d76.49( 74.63%)
                                                  f 0.02(  0.02%)
   209. (0.00000) RY*(21) C   5           s(  0.12%)p 2.95(  0.35%)d99.99( 99.51%)
                                                  f 0.16(  0.02%)
   210. (0.00000) RY*(22) C   5           s(  0.37%)p99.99( 97.62%)d 5.35(  1.97%)
                                                  f 0.13(  0.05%)
   211. (0.00001) RY*(23) C   5           s(  1.44%)p54.72( 78.73%)d13.76( 19.79%)
                                                  f 0.03(  0.05%)
   212. (0.00000) RY*(24) C   5           s(  0.03%)p 4.01(  0.11%)d99.99( 99.86%)
                                                  f 0.47(  0.01%)
   213. (0.00000) RY*(25) C   5           s(  1.98%)p38.34( 75.82%)d11.10( 21.94%)
                                                  f 0.13(  0.26%)
   214. (0.00000) RY*(26) C   5           s( 96.09%)p 0.01(  1.10%)d 0.03(  2.76%)
                                                  f 0.00(  0.05%)
   215. (0.00000) RY*(27) C   5           s(  0.28%)p 0.40(  0.11%)d99.99( 99.60%)
                                                  f 0.03(  0.01%)
   216. (0.00000) RY*(28) C   5           s(  0.02%)p19.92(  0.47%)d99.99(  3.89%)
                                                  f99.99( 95.62%)
   217. (0.00000) RY*(29) C   5           s(  0.05%)p 4.16(  0.21%)d26.31(  1.33%)
                                                  f99.99( 98.41%)
   218. (0.00000) RY*(30) C   5           s(  0.02%)p25.20(  0.59%)d78.41(  1.84%)
                                                  f99.99( 97.54%)
   219. (0.00000) RY*(31) C   5           s(  0.07%)p 8.93(  0.63%)d18.21(  1.28%)
                                                  f99.99( 98.02%)
   220. (0.00000) RY*(32) C   5           s(  0.42%)p 1.87(  0.79%)d 9.77(  4.12%)
                                                  f99.99( 94.67%)
   221. (0.00000) RY*(33) C   5           s(  0.06%)p 3.81(  0.23%)d19.69(  1.21%)
                                                  f99.99( 98.49%)
   222. (0.00000) RY*(34) C   5           s(  0.08%)p 6.01(  0.45%)d39.22(  2.97%)
                                                  f99.99( 96.50%)
   223. (0.00190) RY*( 1) O   6           s(  1.04%)p90.68( 93.89%)d 4.88(  5.05%)
                                                  f 0.02(  0.02%)
                                            0.0000  0.0109  0.0928  0.0400 -0.0048
                                            0.0179 -0.6777 -0.0791  0.0209  0.0342
                                           -0.4043 -0.0284 -0.0029 -0.0125  0.5502
                                            0.0658 -0.0045 -0.0451 -0.0522 -0.0151
                                            0.1085 -0.0945 -0.0097  0.1361 -0.0362
                                            0.0016  0.0252  0.0220  0.0067 -0.0286
                                            0.0525  0.0120  0.0107  0.0010  0.0016
                                            0.0067 -0.0016  0.0057 -0.0013
   224. (0.00130) RY*( 2) O   6           s(  3.00%)p29.96( 89.96%)d 2.29(  6.89%)
                                                  f 0.05(  0.16%)
                                            0.0000  0.0123  0.1728 -0.0046  0.0020
                                            0.0031  0.6874  0.0186 -0.0299  0.0140
                                           -0.4900  0.0235 -0.0197  0.0012  0.4290
                                           -0.0190  0.0129 -0.1340  0.1084  0.0173
                                            0.0629  0.0656  0.0152  0.0783 -0.0399
                                            0.0041  0.1335 -0.0337  0.0124 -0.0160
                                            0.0553  0.0133  0.0224 -0.0093  0.0180
                                            0.0157  0.0074 -0.0156  0.0104
   225. (0.00027) RY*( 3) O   6           s( 25.82%)p 2.48( 63.93%)d 0.37(  9.43%)
                                                  f 0.03(  0.82%)
                                            0.0000  0.0027  0.4912 -0.1301  0.0000
                                           -0.0091 -0.1021 -0.0519  0.0263  0.0004
                                           -0.5065 -0.2513 -0.0267 -0.0150 -0.5471
                                           -0.0187  0.0713  0.0544 -0.0149 -0.0066
                                           -0.1470 -0.0004  0.0020  0.0490 -0.0334
                                           -0.0089 -0.0595 -0.1950 -0.0010 -0.0002
                                           -0.1552 -0.0138 -0.0077  0.0056 -0.0556
                                            0.0581  0.0182 -0.0207  0.0301
   226. (0.00012) RY*( 4) O   6           s( 27.06%)p 1.06( 28.68%)d 1.62( 43.74%)
                                                  f 0.02(  0.52%)
                                            0.0000 -0.0157  0.5191  0.0284  0.0077
                                            0.0041  0.0847 -0.0486 -0.0092  0.0414
                                            0.3774  0.0394 -0.0094  0.0090  0.1372
                                            0.3333  0.0372 -0.0347 -0.0349  0.0176
                                            0.1599  0.0561 -0.0023  0.3878 -0.1196
                                           -0.0007 -0.4883 -0.0152 -0.0040 -0.0375
                                           -0.0278 -0.0206  0.0242 -0.0093 -0.0281
                                            0.0155 -0.0173  0.0497 -0.0262
   227. (0.00009) RY*( 5) O   6           s(  3.58%)p13.76( 49.24%)d12.66( 45.31%)
                                                  f 0.52(  1.87%)
   228. (0.00007) RY*( 6) O   6           s( 29.94%)p 0.76( 22.75%)d 1.53( 45.73%)
                                                  f 0.05(  1.58%)
   229. (0.00005) RY*( 7) O   6           s(  1.04%)p11.05( 11.49%)d77.43( 80.54%)
                                                  f 6.66(  6.92%)
   230. (0.00005) RY*( 8) O   6           s(  0.20%)p99.99( 74.54%)d99.99( 24.17%)
                                                  f 5.41(  1.09%)
   231. (0.00006) RY*( 9) O   6           s(  6.97%)p 0.93(  6.51%)d11.80( 82.18%)
                                                  f 0.62(  4.35%)
   232. (0.00003) RY*(10) O   6           s(  1.26%)p46.73( 58.74%)d28.67( 36.05%)
                                                  f 3.14(  3.95%)
   233. (0.00001) RY*(11) O   6           s(  7.23%)p 3.07( 22.22%)d 8.94( 64.60%)
                                                  f 0.82(  5.96%)
   234. (0.00000) RY*(12) O   6           s(  0.07%)p99.99( 97.24%)d32.85(  2.46%)
                                                  f 3.11(  0.23%)
   235. (0.00000) RY*(13) O   6           s( 99.85%)p 0.00(  0.06%)d 0.00(  0.08%)
                                                  f 0.00(  0.00%)
   236. (0.00000) RY*(14) O   6           s(  0.29%)p11.40(  3.26%)d99.99( 96.36%)
                                                  f 0.35(  0.10%)
   237. (0.00000) RY*(15) O   6           s(  0.03%)p 6.10(  0.17%)d99.99( 99.79%)
                                                  f 0.74(  0.02%)
   238. (0.00000) RY*(16) O   6           s( 87.78%)p 0.03(  2.68%)d 0.11(  9.50%)
                                                  f 0.00(  0.04%)
   239. (0.00000) RY*(17) O   6           s(  0.07%)p44.48(  3.21%)d99.99( 96.68%)
                                                  f 0.49(  0.04%)
   240. (0.00000) RY*(18) O   6           s(  0.01%)p 1.00(  0.17%)d99.99( 99.81%)
                                                  f 0.04(  0.01%)
   241. (0.00000) RY*(19) O   6           s(  0.17%)p99.99( 95.55%)d23.93(  4.16%)
                                                  f 0.69(  0.12%)
   242. (0.00000) RY*(20) O   6           s(  0.54%)p38.28( 20.62%)d99.99( 78.80%)
                                                  f 0.08(  0.04%)
   243. (0.00000) RY*(21) O   6           s(  0.00%)p 1.00(  0.89%)d99.99( 98.96%)
                                                  f 0.17(  0.15%)
   244. (0.00001) RY*(22) O   6           s(  2.95%)p10.64( 31.34%)d22.27( 65.64%)
                                                  f 0.02(  0.07%)
   245. (0.00001) RY*(23) O   6           s(  0.18%)p33.47(  6.18%)d99.99( 93.53%)
                                                  f 0.56(  0.10%)
   246. (0.00000) RY*(24) O   6           s(  0.01%)p 1.00(  0.37%)d99.99( 99.58%)
                                                  f 0.10(  0.04%)
   247. (0.00000) RY*(25) O   6           s(  0.16%)p99.99( 99.54%)d 1.80(  0.29%)
                                                  f 0.03(  0.00%)
   248. (0.00000) RY*(26) O   6           s(  0.10%)p99.99( 10.36%)d99.99( 89.48%)
                                                  f 0.50(  0.05%)
   249. (0.00000) RY*(27) O   6           s(  0.03%)p18.90(  0.50%)d99.99( 99.47%)
                                                  f 0.16(  0.00%)
   250. (0.00000) RY*(28) O   6           s(  0.05%)p 4.01(  0.19%)d 9.57(  0.45%)
                                                  f99.99( 99.32%)
   251. (0.00000) RY*(29) O   6           s(  0.00%)p 1.00(  0.28%)d 3.40(  0.97%)
                                                  f99.99( 98.75%)
   252. (0.00000) RY*(30) O   6           s(  0.05%)p25.94(  1.19%)d59.01(  2.70%)
                                                  f99.99( 96.07%)
   253. (0.00000) RY*(31) O   6           s(  0.12%)p20.47(  2.43%)d72.40(  8.59%)
                                                  f99.99( 88.87%)
   254. (0.00000) RY*(32) O   6           s(  0.36%)p 1.21(  0.43%)d10.13(  3.61%)
                                                  f99.99( 95.61%)
   255. (0.00000) RY*(33) O   6           s(  0.05%)p19.59(  0.96%)d26.52(  1.30%)
                                                  f99.99( 97.68%)
   256. (0.00000) RY*(34) O   6           s(  0.05%)p33.62(  1.82%)d49.72(  2.70%)
                                                  f99.99( 95.43%)
   257. (0.00128) RY*( 1) N   7           s(  9.50%)p 8.67( 82.36%)d 0.83(  7.87%)
                                                  f 0.03(  0.27%)
                                            0.0000 -0.0104  0.3067  0.0288 -0.0007
                                            0.0043 -0.4689  0.0198  0.0477 -0.0111
                                            0.7181 -0.0526  0.0326 -0.0075  0.2844
                                           -0.0182  0.0116  0.1820 -0.0383  0.0231
                                           -0.0007 -0.0317 -0.0152  0.0777 -0.0935
                                           -0.0152 -0.0388  0.1329  0.0444  0.0491
                                           -0.0614 -0.0032 -0.0073  0.0147  0.0113
                                           -0.0229  0.0259 -0.0314 -0.0123
   258. (0.00124) RY*( 2) N   7           s(  0.32%)p99.99( 88.88%)d33.05( 10.58%)
                                                  f 0.69(  0.22%)
                                            0.0000 -0.0048  0.0435  0.0358  0.0000
                                            0.0008  0.1058  0.0315  0.0064  0.0036
                                           -0.2871  0.0177  0.0033 -0.0180  0.8900
                                            0.0374 -0.0096 -0.1159  0.0047 -0.0082
                                            0.1980 -0.0815  0.0198  0.0762 -0.0833
                                           -0.0051  0.0802  0.0173  0.0153 -0.1582
                                           -0.0197 -0.0291 -0.0199  0.0188  0.0032
                                           -0.0052  0.0334  0.0174  0.0022
   259. (0.00031) RY*( 3) N   7           s( 43.79%)p 0.61( 26.70%)d 0.62( 27.07%)
                                                  f 0.06(  2.44%)
                                            0.0000  0.0030  0.6605 -0.0395 -0.0098
                                            0.0034 -0.2555 -0.0097  0.2216  0.0129
                                           -0.3532 -0.0308  0.0668 -0.0008 -0.1491
                                            0.0005 -0.0021 -0.2891  0.0321  0.0139
                                           -0.0061  0.0204  0.0406  0.3657  0.0327
                                            0.0591 -0.0462 -0.1536  0.0187  0.1383
                                           -0.0109 -0.0130  0.0195  0.0892  0.0646
                                           -0.0138 -0.0267  0.0412 -0.0963
   260. (0.00028) RY*( 4) N   7           s( 15.56%)p 1.31( 20.38%)d 4.08( 63.49%)
                                                  f 0.04(  0.57%)
                                            0.0000 -0.0129  0.3938  0.0068 -0.0174
                                            0.0164  0.4007 -0.0501  0.0898 -0.0080
                                            0.1670 -0.0421 -0.0066 -0.0093  0.0228
                                            0.0145 -0.0428 -0.0298  0.1205  0.0326
                                           -0.5030  0.0956 -0.0044 -0.1976 -0.0447
                                           -0.0165  0.4644 -0.0235  0.0133 -0.3109
                                            0.0390 -0.0167  0.0261 -0.0161 -0.0019
                                            0.0241 -0.0597  0.0257  0.0005
   261. (0.00018) RY*( 5) N   7           s(  6.26%)p 1.65( 10.32%)d13.28( 83.09%)
                                                  f 0.05(  0.33%)
                                            0.0000  0.0164  0.2464  0.0397  0.0039
                                           -0.0213 -0.2347 -0.0530 -0.0371 -0.0206
                                           -0.1597  0.0318 -0.0393 -0.0177 -0.1176
                                           -0.0277  0.0041  0.2334  0.0502  0.0440
                                            0.5572  0.1024  0.0671 -0.5161  0.1610
                                           -0.0323  0.3601 -0.0120  0.0339 -0.1205
                                           -0.0764 -0.0430  0.0247  0.0052 -0.0053
                                            0.0130 -0.0002 -0.0159  0.0474
   262. (0.00013) RY*( 6) N   7           s(  1.76%)p 8.58( 15.13%)d46.36( 81.74%)
                                                  f 0.77(  1.37%)
                                            0.0000 -0.0040  0.1054  0.0805  0.0048
                                           -0.0170 -0.2298  0.0349 -0.0234 -0.0246
                                           -0.3014  0.0620 -0.0168  0.0047  0.0094
                                           -0.0138 -0.0240  0.5423  0.1595  0.0555
                                           -0.3058 -0.2352 -0.0349 -0.0775 -0.0474
                                           -0.0265 -0.3810 -0.0732 -0.0372 -0.3972
                                            0.1600  0.0248 -0.0212 -0.0898 -0.0097
                                            0.0056  0.0501 -0.0001 -0.0500
   263. (0.00008) RY*( 7) N   7           s(  5.90%)p 4.56( 26.90%)d10.84( 64.01%)
                                                  f 0.54(  3.19%)
   264. (0.00004) RY*( 8) N   7           s(  5.90%)p 5.12( 30.19%)d10.37( 61.23%)
                                                  f 0.45(  2.67%)
   265. (0.00003) RY*( 9) N   7           s(  9.78%)p 0.95(  9.29%)d 6.77( 66.23%)
                                                  f 1.50( 14.70%)
   266. (0.00002) RY*(10) N   7           s( 10.44%)p 0.56(  5.81%)d 5.01( 52.34%)
                                                  f 3.01( 31.41%)
   267. (0.00001) RY*(11) N   7           s(  0.67%)p99.99( 94.13%)d 7.28(  4.91%)
                                                  f 0.42(  0.29%)
   268. (0.00000) RY*(12) N   7           s(  0.01%)p 1.00( 96.95%)d 0.02(  2.08%)
                                                  f 0.01(  0.97%)
   269. (0.00000) RY*(13) N   7           s(  5.88%)p15.18( 89.21%)d 0.81(  4.77%)
                                                  f 0.02(  0.14%)
   270. (0.00000) RY*(14) N   7           s(  4.98%)p 0.62(  3.10%)d18.29( 91.12%)
                                                  f 0.16(  0.80%)
   271. (0.00000) RY*(15) N   7           s(  0.28%)p 1.65(  0.46%)d99.99( 97.60%)
                                                  f 6.01(  1.66%)
   272. (0.00000) RY*(16) N   7           s( 99.57%)p 0.00(  0.01%)d 0.00(  0.38%)
                                                  f 0.00(  0.04%)
   273. (0.00000) RY*(17) N   7           s(  0.47%)p 4.76(  2.26%)d99.99( 96.45%)
                                                  f 1.72(  0.82%)
   274. (0.00000) RY*(18) N   7           s(  0.35%)p 0.42(  0.15%)d99.99( 99.28%)
                                                  f 0.63(  0.22%)
   275. (0.00000) RY*(19) N   7           s(  0.09%)p99.99( 97.79%)d22.77(  2.05%)
                                                  f 0.80(  0.07%)
   276. (0.00000) RY*(20) N   7           s(  0.27%)p13.13(  3.49%)d99.99( 96.10%)
                                                  f 0.53(  0.14%)
   277. (0.00000) RY*(21) N   7           s(  0.01%)p 1.00(  0.24%)d99.99( 99.63%)
                                                  f 0.53(  0.13%)
   278. (0.00000) RY*(22) N   7           s(  1.27%)p73.73( 94.00%)d 3.41(  4.35%)
                                                  f 0.29(  0.38%)
   279. (0.00000) RY*(23) N   7           s( 74.39%)p 0.01(  0.99%)d 0.31( 23.33%)
                                                  f 0.02(  1.29%)
   280. (0.00000) RY*(24) N   7           s(  0.11%)p 5.29(  0.59%)d99.99( 98.71%)
                                                  f 5.34(  0.59%)
   281. (0.00000) RY*(25) N   7           s(  0.09%)p99.99( 93.88%)d63.13(  5.78%)
                                                  f 2.73(  0.25%)
   282. (0.00000) RY*(26) N   7           s(  0.97%)p 0.68(  0.66%)d99.99( 98.28%)
                                                  f 0.09(  0.09%)
   283. (0.00000) RY*(27) N   7           s(  0.20%)p 1.27(  0.25%)d99.99( 99.36%)
                                                  f 0.94(  0.19%)
   284. (0.00000) RY*(28) N   7           s(  0.23%)p 6.57(  1.52%)d45.65( 10.57%)
                                                  f99.99( 87.68%)
   285. (0.00000) RY*(29) N   7           s(  0.16%)p 3.67(  0.58%)d31.31(  4.98%)
                                                  f99.99( 94.28%)
   286. (0.00000) RY*(30) N   7           s(  0.16%)p 1.94(  0.30%)d19.92(  3.13%)
                                                  f99.99( 96.41%)
   287. (0.00000) RY*(31) N   7           s(  0.13%)p 6.53(  0.87%)d26.44(  3.52%)
                                                  f99.99( 95.48%)
   288. (0.00000) RY*(32) N   7           s(  0.24%)p 3.55(  0.86%)d34.13(  8.24%)
                                                  f99.99( 90.66%)
   289. (0.00000) RY*(33) N   7           s(  0.13%)p 7.52(  0.98%)d58.54(  7.65%)
                                                  f99.99( 91.23%)
   290. (0.00000) RY*(34) N   7           s(  0.28%)p 4.00(  1.13%)d69.20( 19.60%)
                                                  f99.99( 78.99%)
   291. (0.00056) RY*( 1) H   8           s( 66.67%)p 0.49( 32.92%)d 0.01(  0.40%)
                                            0.0061  0.8155 -0.0411 -0.0033 -0.1487
                                           -0.2214  0.0133 -0.4009 -0.1634 -0.0332
                                           -0.2635 -0.0003  0.0020 -0.0485  0.0179
                                           -0.0035  0.0248 -0.0271
   292. (0.00022) RY*( 2) H   8           s( 10.07%)p 8.88( 89.41%)d 0.05(  0.52%)
                                            0.0032  0.3146  0.0219 -0.0353  0.4913
                                           -0.0614  0.0321 -0.0152 -0.0135  0.0251
                                            0.7812  0.1867  0.0421 -0.0519 -0.0091
                                            0.0077  0.0172  0.0453
   293. (0.00016) RY*( 3) H   8           s( 14.27%)p 5.82( 83.08%)d 0.19(  2.65%)
                                            0.0014  0.0555  0.3230 -0.1877 -0.7687
                                            0.0116 -0.0197  0.0190  0.0391 -0.0137
                                            0.4729 -0.1161  0.0176  0.0927 -0.0589
                                           -0.0420  0.0702  0.0879
   294. (0.00008) RY*( 4) H   8           s( 27.06%)p 2.25( 60.81%)d 0.45( 12.14%)
   295. (0.00005) RY*( 5) H   8           s( 14.19%)p 5.74( 81.43%)d 0.31(  4.37%)
   296. (0.00004) RY*( 6) H   8           s(  7.22%)p11.91( 86.04%)d 0.93(  6.74%)
   297. (0.00001) RY*( 7) H   8           s( 76.39%)p 0.30( 22.72%)d 0.01(  0.89%)
   298. (0.00000) RY*( 8) H   8           s( 73.48%)p 0.36( 26.42%)d 0.00(  0.10%)
   299. (0.00000) RY*( 9) H   8           s(  0.02%)p99.99( 99.98%)d 0.16(  0.00%)
   300. (0.00000) RY*(10) H   8           s(  0.31%)p99.99( 99.60%)d 0.29(  0.09%)
   301. (0.00001) RY*(11) H   8           s(  5.69%)p16.53( 94.07%)d 0.04(  0.24%)
   302. (0.00000) RY*(12) H   8           s(  0.08%)p99.99( 99.90%)d 0.20(  0.02%)
   303. (0.00001) RY*(13) H   8           s(  0.10%)p53.43(  5.09%)d99.99( 94.81%)
   304. (0.00001) RY*(14) H   8           s(  0.13%)p10.02(  1.28%)d99.99( 98.60%)
   305. (0.00000) RY*(15) H   8           s(  1.28%)p 1.99(  2.55%)d75.24( 96.17%)
   306. (0.00000) RY*(16) H   8           s(  1.71%)p 4.71(  8.06%)d52.78( 90.23%)
   307. (0.00000) RY*(17) H   8           s(  1.40%)p 4.69(  6.57%)d65.68( 92.02%)
   308. (0.00028) RY*( 1) H   9           s( 64.41%)p 0.54( 34.85%)d 0.01(  0.73%)
                                            0.0037  0.8023  0.0023 -0.0195  0.4632
                                            0.0603  0.0012  0.2566  0.1697  0.0278
                                           -0.1823  0.0385 -0.0140  0.0652 -0.0116
                                           -0.0189  0.0508 -0.0001
   309. (0.00015) RY*( 2) H   9           s(  9.50%)p 9.34( 88.73%)d 0.19(  1.77%)
                                            0.0031  0.2223 -0.1873 -0.1024 -0.4412
                                           -0.1424  0.0057  0.3701  0.3224 -0.0060
                                            0.6525  0.0746 -0.0104 -0.0103 -0.0346
                                            0.1076  0.0340  0.0603
   310. (0.00011) RY*( 3) H   9           s(  2.09%)p46.15( 96.57%)d 0.64(  1.34%)
                                           -0.0015  0.1179  0.0728  0.0414 -0.6498
                                           -0.0102 -0.0375  0.2489  0.1734 -0.0290
                                           -0.6651 -0.0352 -0.0742 -0.0751 -0.0242
                                           -0.0665 -0.0474 -0.0226
   311. (0.00008) RY*( 4) H   9           s( 25.60%)p 2.70( 69.05%)d 0.21(  5.36%)
   312. (0.00005) RY*( 5) H   9           s(  3.82%)p22.43( 85.57%)d 2.78( 10.61%)
   313. (0.00003) RY*( 6) H   9           s( 21.25%)p 2.87( 60.96%)d 0.84( 17.79%)
   314. (0.00001) RY*( 7) H   9           s( 69.66%)p 0.44( 30.31%)d 0.00(  0.03%)
   315. (0.00001) RY*( 8) H   9           s(  3.49%)p27.56( 96.29%)d 0.06(  0.22%)
   316. (0.00000) RY*( 9) H   9           s(  0.37%)p99.99( 98.99%)d 1.71(  0.64%)
   317. (0.00001) RY*(10) H   9           s( 91.84%)p 0.09(  7.93%)d 0.00(  0.23%)
   318. (0.00000) RY*(11) H   9           s(  0.29%)p99.99( 99.64%)d 0.23(  0.07%)
   319. (0.00000) RY*(12) H   9           s(  0.27%)p99.99( 99.63%)d 0.41(  0.11%)
   320. (0.00000) RY*(13) H   9           s(  0.42%)p23.90( 10.03%)d99.99( 89.55%)
   321. (0.00000) RY*(14) H   9           s(  0.37%)p 6.76(  2.49%)d99.99( 97.14%)
   322. (0.00000) RY*(15) H   9           s(  3.92%)p 2.75( 10.78%)d21.79( 85.31%)
   323. (0.00000) RY*(16) H   9           s(  0.79%)p 2.59(  2.05%)d99.99( 97.16%)
   324. (0.00000) RY*(17) H   9           s(  1.97%)p 3.08(  6.08%)d46.64( 91.95%)
   325. (0.00040) RY*( 1) H  10           s(  2.27%)p42.49( 96.40%)d 0.59(  1.34%)
                                           -0.0060  0.1494  0.0097  0.0152 -0.8232
                                            0.0166 -0.0847 -0.4601  0.0296 -0.0449
                                           -0.2459  0.0576 -0.0207 -0.0504  0.0533
                                            0.0015  0.0853  0.0265
   326. (0.00024) RY*( 2) H  10           s(  9.16%)p 9.78( 89.63%)d 0.13(  1.21%)
                                            0.0047  0.3007 -0.0336 -0.0055  0.1069
                                            0.5038 -0.0194 -0.0355 -0.2775  0.0443
                                           -0.2667 -0.6920 -0.0183  0.0185  0.0854
                                            0.0162 -0.0434  0.0482
   327. (0.00022) RY*( 3) H  10           s( 82.21%)p 0.21( 17.55%)d 0.00(  0.23%)
                                            0.0055  0.9048 -0.0582 -0.0109  0.0544
                                           -0.2592 -0.0173  0.2374  0.0712  0.0527
                                           -0.0505  0.1930 -0.0331  0.0194 -0.0348
                                            0.0010  0.0209 -0.0178
   328. (0.00014) RY*( 4) H  10           s( 11.31%)p 7.73( 87.46%)d 0.11(  1.22%)
                                           -0.0319  0.2003  0.2603  0.0652  0.2416
                                           -0.0292  0.0739 -0.6293 -0.4384 -0.0144
                                            0.4530  0.1164  0.0526 -0.0680 -0.0526
                                           -0.0011 -0.0207  0.0664
   329. (0.00005) RY*( 5) H  10           s(  3.36%)p27.66( 92.90%)d 1.12(  3.75%)
   330. (0.00002) RY*( 6) H  10           s(  7.44%)p11.43( 84.98%)d 1.02(  7.58%)
   331. (0.00002) RY*( 7) H  10           s( 18.64%)p 4.12( 76.76%)d 0.25(  4.60%)
   332. (0.00000) RY*( 8) H  10           s(  0.31%)p99.99( 99.62%)d 0.24(  0.07%)
   333. (0.00001) RY*( 9) H  10           s( 63.08%)p 0.58( 36.84%)d 0.00(  0.09%)
   334. (0.00000) RY*(10) H  10           s( 97.58%)p 0.02(  2.32%)d 0.00(  0.10%)
   335. (0.00000) RY*(11) H  10           s(  0.50%)p99.99( 99.45%)d 0.09(  0.05%)
   336. (0.00000) RY*(12) H  10           s(  0.01%)p99.99( 99.99%)d 0.14(  0.00%)
   337. (0.00000) RY*(13) H  10           s(  0.09%)p12.95(  1.17%)d99.99( 98.74%)
   338. (0.00000) RY*(14) H  10           s(  2.76%)p 2.70(  7.45%)d32.51( 89.79%)
   339. (0.00000) RY*(15) H  10           s(  0.01%)p 1.00(  0.70%)d99.99( 99.29%)
   340. (0.00000) RY*(16) H  10           s(  0.95%)p 2.97(  2.83%)d99.99( 96.21%)
   341. (0.00000) RY*(17) H  10           s(  0.49%)p 7.74(  3.79%)d99.99( 95.72%)
   342. (0.00035) RY*( 1) H  11           s(  2.81%)p34.41( 96.70%)d 0.17(  0.49%)
                                           -0.0012  0.1619  0.0122  0.0418 -0.9166
                                            0.1542 -0.0927 -0.2667 -0.0974  0.0010
                                            0.1067  0.0468  0.0148 -0.0413 -0.0484
                                           -0.0070  0.0212  0.0178
   343. (0.00023) RY*( 2) H  11           s( 86.00%)p 0.16( 13.82%)d 0.00(  0.18%)
                                            0.0065  0.9263 -0.0362 -0.0230  0.0519
                                           -0.1441 -0.0296  0.2884  0.1263  0.0534
                                            0.0891 -0.0437  0.0458 -0.0105  0.0160
                                            0.0065  0.0219 -0.0297
   344. (0.00023) RY*( 3) H  11           s(  1.07%)p91.35( 97.88%)d 0.97(  1.04%)
                                            0.0100  0.0877 -0.0504 -0.0196  0.2041
                                            0.1654 -0.0231 -0.0735 -0.4886 -0.0064
                                            0.4788  0.6596  0.0280  0.0849 -0.0215
                                           -0.0253 -0.0422  0.0189
   345. (0.00011) RY*( 4) H  11           s( 19.91%)p 3.90( 77.56%)d 0.13(  2.53%)
                                           -0.0259  0.2356  0.3710  0.0726  0.1256
                                           -0.2383  0.0351 -0.4410 -0.4799 -0.0221
                                           -0.5207 -0.0066 -0.0731 -0.0548  0.0014
                                           -0.0813 -0.0987  0.0773
   346. (0.00005) RY*( 5) H  11           s( 49.17%)p 1.01( 49.68%)d 0.02(  1.15%)
   347. (0.00005) RY*( 6) H  11           s(  7.31%)p12.54( 91.74%)d 0.13(  0.95%)
   348. (0.00002) RY*( 7) H  11           s(  4.90%)p19.11( 93.71%)d 0.28(  1.39%)
   349. (0.00001) RY*( 8) H  11           s( 30.12%)p 2.32( 69.87%)d 0.00(  0.01%)
   350. (0.00000) RY*( 9) H  11           s(  0.15%)p99.99( 99.85%)d 0.00(  0.00%)
   351. (0.00000) RY*(10) H  11           s(  0.11%)p99.99( 99.89%)d 0.03(  0.00%)
   352. (0.00000) RY*(11) H  11           s( 97.05%)p 0.03(  2.93%)d 0.00(  0.02%)
   353. (0.00000) RY*(12) H  11           s(  0.15%)p99.99( 99.85%)d 0.01(  0.00%)
   354. (0.00000) RY*(13) H  11           s(  0.08%)p16.79(  1.36%)d99.99( 98.56%)
   355. (0.00000) RY*(14) H  11           s(  0.48%)p 1.80(  0.87%)d99.99( 98.64%)
   356. (0.00000) RY*(15) H  11           s(  0.41%)p 1.95(  0.81%)d99.99( 98.78%)
   357. (0.00000) RY*(16) H  11           s(  0.31%)p 5.17(  1.62%)d99.99( 98.07%)
   358. (0.00000) RY*(17) H  11           s(  0.11%)p16.32(  1.72%)d99.99( 98.18%)
   359. (0.00119) RY*( 1) C  12           s(  4.20%)p21.29( 89.45%)d 1.40(  5.88%)
                                                  f 0.11(  0.47%)
                                            0.0000  0.0043  0.1952 -0.0603  0.0152
                                           -0.0080 -0.5940  0.0528  0.1025  0.0232
                                           -0.6470 -0.0145  0.0485  0.0122 -0.3250
                                           -0.0288 -0.0054 -0.0720  0.0917  0.0536
                                           -0.0996  0.0926  0.0096 -0.0257 -0.1198
                                           -0.0088 -0.0061  0.0650  0.0481 -0.0134
                                           -0.0268 -0.0336 -0.0040 -0.0414 -0.0018
                                           -0.0080 -0.0120  0.0373  0.0369
   360. (0.00075) RY*( 2) C  12           s(  0.08%)p99.99( 69.88%)d99.99( 27.30%)
                                                  f33.98(  2.75%)
                                            0.0000 -0.0039  0.0145  0.0237 -0.0048
                                           -0.0014 -0.2232 -0.0743  0.0124 -0.0180
                                            0.4887  0.1222 -0.0044  0.0237 -0.6065
                                           -0.1405  0.0303 -0.3058 -0.1059 -0.0199
                                            0.3431  0.1136  0.0207  0.0399  0.0514
                                           -0.0164  0.1321  0.0510 -0.0297 -0.0819
                                           -0.0341 -0.0588 -0.0080 -0.1200  0.0395
                                            0.0661  0.0312 -0.0298 -0.0723
   361. (0.00060) RY*( 3) C  12           s( 21.08%)p 3.51( 74.09%)d 0.22(  4.54%)
                                                  f 0.01(  0.29%)
                                            0.0000 -0.0098  0.4587 -0.0053  0.0154
                                           -0.0653 -0.5696  0.1253  0.0159  0.0149
                                            0.4121 -0.0158 -0.0561  0.0237  0.4687
                                           -0.0187 -0.0465  0.1292 -0.1119 -0.0057
                                           -0.0465 -0.0396 -0.0083  0.0153 -0.0452
                                            0.0407  0.0828 -0.0036 -0.0332 -0.0085
                                            0.0195  0.0060 -0.0323  0.0130  0.0051
                                            0.0113 -0.0085 -0.0190  0.0336
   362. (0.00007) RY*( 4) C  12           s(  3.71%)p 3.17( 11.78%)d20.92( 77.62%)
                                                  f 1.86(  6.89%)
   363. (0.00005) RY*( 5) C  12           s(  2.88%)p10.67( 30.77%)d21.42( 61.77%)
                                                  f 1.58(  4.57%)
   364. (0.00000) RY*( 6) C  12           s(  0.16%)p99.99( 99.48%)d 2.02(  0.33%)
                                                  f 0.18(  0.03%)
   365. (0.00001) RY*( 7) C  12           s( 99.07%)p 0.00(  0.45%)d 0.00(  0.46%)
                                                  f 0.00(  0.02%)
   366. (0.00001) RY*( 8) C  12           s(  0.03%)p99.99( 99.04%)d26.86(  0.87%)
                                                  f 1.72(  0.06%)
   367. (0.00000) RY*( 9) C  12           s(  0.59%)p99.99( 88.71%)d17.19( 10.16%)
                                                  f 0.92(  0.54%)
   368. (0.00001) RY*(10) C  12           s(  1.84%)p 0.45(  0.83%)d52.63( 97.04%)
                                                  f 0.15(  0.28%)
   369. (0.00000) RY*(11) C  12           s(  0.14%)p99.99( 82.50%)d99.99( 17.31%)
                                                  f 0.36(  0.05%)
   370. (0.00000) RY*(12) C  12           s(  0.04%)p99.99( 95.68%)d99.99(  4.27%)
                                                  f 0.39(  0.01%)
   371. (0.00000) RY*(13) C  12           s( 66.41%)p 0.41( 27.14%)d 0.09(  6.19%)
                                                  f 0.00(  0.26%)
   372. (0.00000) RY*(14) C  12           s(  0.74%)p 6.13(  4.51%)d99.99( 94.60%)
                                                  f 0.21(  0.16%)
   373. (0.00000) RY*(15) C  12           s(  0.01%)p 1.00(  0.32%)d99.99( 99.67%)
                                                  f 0.01(  0.00%)
   374. (0.00000) RY*(16) C  12           s(  0.52%)p99.99( 88.63%)d20.80( 10.77%)
                                                  f 0.16(  0.08%)
   375. (0.00000) RY*(17) C  12           s(  0.00%)p 1.00(  3.48%)d27.70( 96.49%)
                                                  f 0.01(  0.03%)
   376. (0.00000) RY*(18) C  12           s(  0.04%)p 9.54(  0.43%)d99.99( 99.50%)
                                                  f 0.53(  0.02%)
   377. (0.00000) RY*(19) C  12           s( 97.54%)p 0.00(  0.12%)d 0.02(  2.32%)
                                                  f 0.00(  0.02%)
   378. (0.00000) RY*(20) C  12           s(  0.02%)p99.99(  3.10%)d99.99( 96.84%)
                                                  f 2.47(  0.04%)
   379. (0.00000) RY*(21) C  12           s(  0.01%)p 1.00(  0.18%)d99.99( 99.81%)
                                                  f 0.02(  0.00%)
   380. (0.00001) RY*(22) C  12           s(  0.32%)p18.81(  6.00%)d99.99( 93.65%)
                                                  f 0.10(  0.03%)
   381. (0.00000) RY*(23) C  12           s(  0.05%)p25.60(  1.40%)d99.99( 98.45%)
                                                  f 1.73(  0.09%)
   382. (0.00000) RY*(24) C  12           s(  0.02%)p17.64(  0.34%)d99.99( 99.63%)
                                                  f 0.23(  0.00%)
   383. (0.00001) RY*(25) C  12           s(  0.09%)p99.99( 15.10%)d99.99( 84.56%)
                                                  f 2.86(  0.25%)
   384. (0.00000) RY*(26) C  12           s(  0.04%)p99.99(  4.70%)d99.99( 95.24%)
                                                  f 0.29(  0.01%)
   385. (0.00000) RY*(27) C  12           s(  0.00%)p 1.00(  0.25%)d99.99( 99.74%)
                                                  f 0.03(  0.01%)
   386. (0.00000) RY*(28) C  12           s(  0.06%)p 2.46(  0.14%)d 8.36(  0.46%)
                                                  f99.99( 99.35%)
   387. (0.00000) RY*(29) C  12           s(  0.00%)p 1.00(  0.68%)d 5.89(  4.00%)
                                                  f99.99( 95.32%)
   388. (0.00000) RY*(30) C  12           s(  0.01%)p 1.00(  0.08%)d 4.40(  0.36%)
                                                  f99.99( 99.55%)
   389. (0.00000) RY*(31) C  12           s(  0.03%)p16.39(  0.43%)d10.39(  0.27%)
                                                  f99.99( 99.28%)
   390. (0.00000) RY*(32) C  12           s(  0.04%)p 9.70(  0.40%)d32.77(  1.36%)
                                                  f99.99( 98.20%)
   391. (0.00000) RY*(33) C  12           s(  0.05%)p 7.69(  0.36%)d49.61(  2.30%)
                                                  f99.99( 97.30%)
   392. (0.00000) RY*(34) C  12           s(  0.02%)p18.49(  0.34%)d99.99(  5.64%)
                                                  f99.99( 94.00%)
   393. (0.00017) RY*( 1) H  13           s( 30.31%)p 2.25( 68.10%)d 0.05(  1.59%)
                                            0.0141  0.4123 -0.3598 -0.0591  0.2505
                                           -0.1017 -0.0168  0.5707  0.4734 -0.0260
                                           -0.2278 -0.0716  0.0111  0.0643 -0.0904
                                           -0.0407  0.0228 -0.0369
   394. (0.00012) RY*( 2) H  13           s( 80.55%)p 0.22( 17.82%)d 0.02(  1.63%)
                                           -0.0077  0.8548  0.2733  0.0099 -0.2547
                                            0.1727 -0.0114 -0.1573 -0.0459 -0.0237
                                            0.2319 -0.0412  0.0207 -0.0925  0.0377
                                            0.0766 -0.0022 -0.0220
   395. (0.00005) RY*( 3) H  13           s( 11.92%)p 7.23( 86.14%)d 0.16(  1.94%)
   396. (0.00006) RY*( 4) H  13           s(  0.81%)p99.99( 93.69%)d 6.82(  5.50%)
   397. (0.00001) RY*( 5) H  13           s(  6.24%)p13.28( 82.90%)d 1.74( 10.86%)
   398. (0.00000) RY*( 6) H  13           s(  0.05%)p99.99( 99.95%)d 0.12(  0.01%)
   399. (0.00001) RY*( 7) H  13           s( 94.92%)p 0.05(  5.06%)d 0.00(  0.02%)
   400. (0.00000) RY*( 8) H  13           s(  6.97%)p13.30( 92.66%)d 0.05(  0.37%)
   401. (0.00000) RY*( 9) H  13           s(  0.04%)p99.99( 99.93%)d 0.64(  0.03%)
   402. (0.00000) RY*(10) H  13           s( 63.72%)p 0.57( 36.02%)d 0.00(  0.25%)
   403. (0.00000) RY*(11) H  13           s(  2.61%)p37.31( 97.27%)d 0.05(  0.13%)
   404. (0.00000) RY*(12) H  13           s(  0.01%)p99.99( 99.98%)d 0.15(  0.00%)
   405. (0.00000) RY*(13) H  13           s(  0.67%)p 4.60(  3.08%)d99.99( 96.25%)
   406. (0.00000) RY*(14) H  13           s(  0.44%)p 4.78(  2.09%)d99.99( 97.47%)
   407. (0.00000) RY*(15) H  13           s(  0.57%)p19.20( 10.97%)d99.99( 88.46%)
   408. (0.00000) RY*(16) H  13           s(  0.19%)p14.85(  2.84%)d99.99( 96.96%)
   409. (0.00000) RY*(17) H  13           s(  0.05%)p29.31(  1.42%)d99.99( 98.53%)
   410. (0.00031) RY*( 1) H  14           s( 72.47%)p 0.37( 26.75%)d 0.01(  0.79%)
                                            0.0090  0.8504 -0.0362  0.0064 -0.2986
                                           -0.1664 -0.0392 -0.2909 -0.1575 -0.0043
                                           -0.1864 -0.0677 -0.0177 -0.0064 -0.0523
                                            0.0609  0.0248 -0.0277
   411. (0.00011) RY*( 2) H  14           s( 11.95%)p 7.08( 84.60%)d 0.29(  3.45%)
                                           -0.0039  0.0427  0.3362  0.0678 -0.6780
                                            0.3904 -0.0859  0.2616  0.3767 -0.0034
                                            0.0847  0.0907 -0.0270  0.1233  0.1158
                                           -0.0539  0.0025 -0.0550
   412. (0.00008) RY*( 3) H  14           s( 10.46%)p 8.22( 86.01%)d 0.34(  3.52%)
   413. (0.00006) RY*( 4) H  14           s( 12.89%)p 6.55( 84.45%)d 0.21(  2.67%)
   414. (0.00005) RY*( 5) H  14           s( 22.48%)p 3.01( 67.59%)d 0.44(  9.93%)
   415. (0.00002) RY*( 6) H  14           s( 12.00%)p 6.75( 80.99%)d 0.58(  7.01%)
   416. (0.00002) RY*( 7) H  14           s( 52.72%)p 0.79( 41.83%)d 0.10(  5.45%)
   417. (0.00000) RY*( 8) H  14           s( 44.81%)p 1.23( 55.06%)d 0.00(  0.13%)
   418. (0.00000) RY*( 9) H  14           s(  0.17%)p99.99( 99.81%)d 0.07(  0.01%)
   419. (0.00000) RY*(10) H  14           s(  0.18%)p99.99( 99.69%)d 0.71(  0.13%)
   420. (0.00000) RY*(11) H  14           s( 54.57%)p 0.83( 45.29%)d 0.00(  0.15%)
   421. (0.00000) RY*(12) H  14           s(  0.22%)p99.99( 99.76%)d 0.10(  0.02%)
   422. (0.00000) RY*(13) H  14           s(  1.65%)p 2.65(  4.36%)d57.11( 93.99%)
   423. (0.00000) RY*(14) H  14           s(  0.88%)p 9.17(  8.09%)d99.99( 91.02%)
   424. (0.00000) RY*(15) H  14           s(  1.03%)p 3.18(  3.29%)d92.48( 95.68%)
   425. (0.00000) RY*(16) H  14           s(  1.23%)p 4.95(  6.08%)d75.45( 92.69%)
   426. (0.00000) RY*(17) H  14           s(  0.37%)p17.06(  6.28%)d99.99( 93.35%)
   427. (0.00019) RY*( 1) H  15           s( 39.06%)p 1.53( 59.93%)d 0.03(  1.01%)
                                            0.0137  0.5646 -0.2611 -0.0597  0.1855
                                            0.0316 -0.0484 -0.1186 -0.0694  0.0298
                                            0.6274  0.3843 -0.0232 -0.0597  0.0397
                                           -0.0082  0.0693 -0.0079
   428. (0.00012) RY*( 2) H  15           s( 71.60%)p 0.36( 26.09%)d 0.03(  2.30%)
                                           -0.0130  0.7734  0.3371  0.0636 -0.1705
                                            0.1927 -0.0010  0.1346 -0.0458 -0.0265
                                           -0.3973 -0.1212 -0.0356  0.0779 -0.0915
                                            0.0743 -0.0192  0.0519
   429. (0.00009) RY*( 3) H  15           s(  0.15%)p99.99( 96.07%)d25.68(  3.78%)
   430. (0.00004) RY*( 4) H  15           s( 12.98%)p 6.39( 82.98%)d 0.31(  4.05%)
   431. (0.00000) RY*( 5) H  15           s(  6.56%)p14.23( 93.40%)d 0.00(  0.03%)
   432. (0.00000) RY*( 6) H  15           s(  0.08%)p99.99( 99.91%)d 0.17(  0.01%)
   433. (0.00001) RY*( 7) H  15           s( 98.24%)p 0.02(  1.75%)d 0.00(  0.00%)
   434. (0.00001) RY*( 8) H  15           s(  2.32%)p42.05( 97.65%)d 0.01(  0.03%)
   435. (0.00000) RY*( 9) H  15           s(  0.03%)p99.99( 99.92%)d 1.74(  0.05%)
   436. (0.00001) RY*(10) H  15           s( 57.77%)p 0.73( 42.18%)d 0.00(  0.05%)
   437. (0.00000) RY*(11) H  15           s(  8.08%)p11.37( 91.91%)d 0.00(  0.00%)
   438. (0.00000) RY*(12) H  15           s(  0.17%)p99.99( 99.82%)d 0.03(  0.01%)
   439. (0.00000) RY*(13) H  15           s(  0.58%)p 2.07(  1.21%)d99.99( 98.21%)
   440. (0.00000) RY*(14) H  15           s(  0.69%)p 2.11(  1.45%)d99.99( 97.86%)
   441. (0.00000) RY*(15) H  15           s(  0.44%)p 7.06(  3.11%)d99.99( 96.45%)
   442. (0.00000) RY*(16) H  15           s(  1.05%)p 1.49(  1.56%)d92.56( 97.39%)
   443. (0.00000) RY*(17) H  15           s(  0.25%)p 3.84(  0.98%)d99.99( 98.77%)
   444. (0.00099) RY*( 1) C  16           s(  1.58%)p58.65( 92.92%)d 3.45(  5.46%)
                                                  f 0.02(  0.03%)
                                            0.0000  0.0003  0.1184 -0.0411  0.0112
                                            0.0082 -0.2046  0.0290  0.0109  0.0145
                                           -0.9052  0.0076  0.0312  0.0004  0.2545
                                            0.0286 -0.0072  0.1240 -0.0681 -0.0757
                                            0.0206  0.0044 -0.0040  0.0285 -0.0633
                                           -0.0454  0.1018 -0.0822 -0.0316 -0.0497
                                            0.0256  0.0165  0.0008  0.0019 -0.0029
                                           -0.0003 -0.0080 -0.0162 -0.0019
   445. (0.00043) RY*( 2) C  16           s(  9.50%)p 3.97( 37.72%)d 5.50( 52.26%)
                                                  f 0.05(  0.51%)
                                            0.0000  0.0061  0.3068 -0.0204 -0.0217
                                            0.0100  0.5292  0.1025  0.0584 -0.0095
                                           -0.2109  0.0003  0.0217 -0.0076 -0.1750
                                           -0.0855  0.0076 -0.2192  0.1330 -0.0370
                                            0.1018 -0.1715  0.0885  0.2761 -0.2411
                                           -0.0040 -0.4347  0.2876 -0.0129 -0.0308
                                           -0.0255 -0.0074 -0.0200 -0.0010  0.0007
                                            0.0083 -0.0116  0.0614 -0.0274
   446. (0.00026) RY*( 3) C  16           s( 13.38%)p 5.60( 75.02%)d 0.84( 11.27%)
                                                  f 0.02(  0.33%)
                                            0.0000  0.0091  0.3656  0.0099 -0.0038
                                            0.0279  0.3063 -0.0344  0.0482 -0.0070
                                            0.1753 -0.0270  0.0580  0.0125  0.7843
                                            0.0090  0.0421 -0.0680  0.0425  0.0255
                                            0.0191  0.1771  0.0484 -0.1120  0.1559
                                           -0.0366 -0.0004 -0.0899 -0.0147  0.1231
                                           -0.0613  0.0784 -0.0062  0.0487  0.0116
                                            0.0254 -0.0032  0.0067 -0.0074
   447. (0.00016) RY*( 4) C  16           s(  0.36%)p99.99( 51.20%)d99.99( 47.56%)
                                                  f 2.47(  0.88%)
                                            0.0000  0.0047  0.0547 -0.0002  0.0236
                                            0.0069  0.5612 -0.1219  0.0397  0.0050
                                           -0.1487  0.1407 -0.0449  0.0381 -0.2525
                                            0.2025 -0.1744 -0.0543 -0.0117 -0.0609
                                           -0.2050  0.0752 -0.1397 -0.2873  0.0280
                                            0.0065  0.5336 -0.0276  0.0449  0.0436
                                           -0.0878 -0.1453  0.0024 -0.0641  0.0120
                                           -0.0500 -0.0160 -0.0236 -0.0354
   448. (0.00008) RY*( 5) C  16           s(  6.34%)p 4.05( 25.66%)d10.30( 65.30%)
                                                  f 0.43(  2.70%)
   449. (0.00006) RY*( 6) C  16           s(  0.83%)p26.73( 22.12%)d85.18( 70.49%)
                                                  f 7.92(  6.56%)
   450. (0.00000) RY*( 7) C  16           s( 98.68%)p 0.00(  0.34%)d 0.01(  0.92%)
                                                  f 0.00(  0.06%)
   451. (0.00001) RY*( 8) C  16           s(  0.07%)p99.99( 76.56%)d99.99( 22.89%)
                                                  f 6.39(  0.48%)
   452. (0.00000) RY*( 9) C  16           s(  0.06%)p99.99( 99.77%)d 2.94(  0.17%)
                                                  f 0.07(  0.00%)
   453. (0.00000) RY*(10) C  16           s( 99.06%)p 0.00(  0.12%)d 0.01(  0.78%)
                                                  f 0.00(  0.04%)
   454. (0.00000) RY*(11) C  16           s(  0.00%)p 1.00( 78.81%)d 0.27( 21.18%)
                                                  f 0.00(  0.01%)
   455. (0.00000) RY*(12) C  16           s(  0.01%)p 1.00( 97.27%)d 0.03(  2.66%)
                                                  f 0.00(  0.06%)
   456. (0.00001) RY*(13) C  16           s(  1.79%)p 4.58(  8.18%)d50.29( 89.82%)
                                                  f 0.12(  0.22%)
   457. (0.00000) RY*(14) C  16           s(  0.02%)p25.15(  0.49%)d99.99( 99.48%)
                                                  f 0.86(  0.02%)
   458. (0.00000) RY*(15) C  16           s(  0.09%)p14.66(  1.33%)d99.99( 98.56%)
                                                  f 0.25(  0.02%)
   459. (0.00001) RY*(16) C  16           s( 64.35%)p 0.31( 20.24%)d 0.24( 15.25%)
                                                  f 0.00(  0.15%)
   460. (0.00000) RY*(17) C  16           s(  0.04%)p99.99(  7.16%)d99.99( 92.59%)
                                                  f 5.09(  0.21%)
   461. (0.00000) RY*(18) C  16           s(  0.40%)p 2.21(  0.88%)d99.99( 98.68%)
                                                  f 0.09(  0.04%)
   462. (0.00000) RY*(19) C  16           s(  0.29%)p99.99( 93.91%)d20.14(  5.79%)
                                                  f 0.04(  0.01%)
   463. (0.00000) RY*(20) C  16           s(  0.21%)p30.07(  6.36%)d99.99( 93.39%)
                                                  f 0.18(  0.04%)
   464. (0.00000) RY*(21) C  16           s(  0.12%)p 2.77(  0.33%)d99.99( 99.54%)
                                                  f 0.09(  0.01%)
   465. (0.00001) RY*(22) C  16           s(  1.45%)p63.80( 92.26%)d 4.14(  5.98%)
                                                  f 0.21(  0.31%)
   466. (0.00001) RY*(23) C  16           s(  0.76%)p 5.53(  4.21%)d99.99( 95.02%)
                                                  f 0.02(  0.02%)
   467. (0.00000) RY*(24) C  16           s(  0.00%)p 1.00(  0.29%)d99.99( 99.71%)
                                                  f 0.01(  0.00%)
   468. (0.00001) RY*(25) C  16           s(  0.12%)p11.90(  1.47%)d99.99( 98.40%)
                                                  f 0.05(  0.01%)
   469. (0.00000) RY*(26) C  16           s(  0.14%)p10.41(  1.43%)d99.99( 98.39%)
                                                  f 0.33(  0.05%)
   470. (0.00000) RY*(27) C  16           s(  0.01%)p99.99(  2.11%)d99.99( 97.86%)
                                                  f 1.69(  0.02%)
   471. (0.00000) RY*(28) C  16           s(  0.06%)p 1.72(  0.10%)d 5.23(  0.32%)
                                                  f99.99( 99.52%)
   472. (0.00000) RY*(29) C  16           s(  0.03%)p19.16(  0.60%)d15.38(  0.48%)
                                                  f99.99( 98.88%)
   473. (0.00000) RY*(30) C  16           s(  0.02%)p 1.88(  0.03%)d 5.65(  0.10%)
                                                  f99.99( 99.84%)
   474. (0.00000) RY*(31) C  16           s(  0.06%)p 4.52(  0.27%)d24.21(  1.46%)
                                                  f99.99( 98.21%)
   475. (0.00000) RY*(32) C  16           s(  0.00%)p 1.00(  0.48%)d 4.90(  2.35%)
                                                  f99.99( 97.17%)
   476. (0.00000) RY*(33) C  16           s(  0.13%)p 2.27(  0.30%)d13.69(  1.80%)
                                                  f99.99( 97.77%)
   477. (0.00000) RY*(34) C  16           s(  0.03%)p20.02(  0.68%)d99.99(  3.47%)
                                                  f99.99( 95.81%)
   478. (0.00020) RY*( 1) H  17           s( 61.76%)p 0.60( 36.85%)d 0.02(  1.39%)
                                            0.0058  0.7606 -0.1975 -0.0068 -0.2275
                                           -0.3467  0.0662 -0.0788 -0.0308 -0.0236
                                            0.2904  0.3158  0.0179 -0.0124  0.0512
                                           -0.0040  0.0967 -0.0416
   479. (0.00012) RY*( 2) H  17           s( 48.57%)p 1.03( 49.95%)d 0.03(  1.49%)
                                           -0.0096  0.5208  0.4627  0.0163  0.5114
                                           -0.0265  0.0067 -0.0206 -0.0021 -0.0326
                                           -0.1785 -0.4497 -0.0402 -0.0446  0.0346
                                            0.0083 -0.0403  0.0999
   480. (0.00005) RY*( 3) H  17           s(  0.85%)p99.99( 92.32%)d 8.01(  6.82%)
   481. (0.00005) RY*( 4) H  17           s(  9.02%)p 9.92( 89.48%)d 0.17(  1.50%)
   482. (0.00003) RY*( 5) H  17           s(  3.57%)p26.77( 95.66%)d 0.22(  0.77%)
   483. (0.00003) RY*( 6) H  17           s(  1.93%)p48.10( 93.02%)d 2.61(  5.05%)
   484. (0.00000) RY*( 7) H  17           s( 94.17%)p 0.06(  5.73%)d 0.00(  0.10%)
   485. (0.00000) RY*( 8) H  17           s( 71.06%)p 0.40( 28.29%)d 0.01(  0.66%)
   486. (0.00000) RY*( 9) H  17           s(  0.14%)p99.99( 99.83%)d 0.23(  0.03%)
   487. (0.00001) RY*(10) H  17           s(  7.07%)p13.13( 92.83%)d 0.01(  0.10%)
   488. (0.00000) RY*(11) H  17           s(  0.13%)p99.99( 99.81%)d 0.44(  0.06%)
   489. (0.00000) RY*(12) H  17           s(  0.08%)p99.99( 99.76%)d 2.07(  0.16%)
   490. (0.00000) RY*(13) H  17           s(  0.12%)p12.08(  1.41%)d99.99( 98.48%)
   491. (0.00000) RY*(14) H  17           s(  0.32%)p17.90(  5.80%)d99.99( 93.88%)
   492. (0.00000) RY*(15) H  17           s(  0.02%)p99.99(  6.45%)d99.99( 93.53%)
   493. (0.00000) RY*(16) H  17           s(  0.72%)p 1.46(  1.05%)d99.99( 98.23%)
   494. (0.00000) RY*(17) H  17           s(  0.52%)p 3.30(  1.72%)d99.99( 97.76%)
   495. (0.00026) RY*( 1) H  18           s( 55.08%)p 0.81( 44.63%)d 0.01(  0.28%)
                                            0.0074  0.7348 -0.0917 -0.0490  0.2627
                                           -0.0443  0.0389 -0.4240 -0.3172 -0.0192
                                            0.0498 -0.2893  0.0830  0.0155  0.0136
                                            0.0334  0.0356 -0.0044
   496. (0.00013) RY*( 2) H  18           s( 23.33%)p 3.18( 74.21%)d 0.11(  2.46%)
                                           -0.0087  0.1810  0.4435 -0.0621  0.4127
                                           -0.2545 -0.0232  0.2780  0.3262  0.0077
                                            0.5601  0.0722  0.0613 -0.1096 -0.1056
                                           -0.0072 -0.0364 -0.0002
   497. (0.00008) RY*( 3) H  18           s( 37.25%)p 1.60( 59.69%)d 0.08(  3.06%)
   498. (0.00006) RY*( 4) H  18           s(  3.84%)p23.38( 89.79%)d 1.66(  6.37%)
   499. (0.00003) RY*( 5) H  18           s(  4.37%)p21.84( 95.33%)d 0.07(  0.30%)
   500. (0.00002) RY*( 6) H  18           s(  9.22%)p 9.49( 87.58%)d 0.35(  3.20%)
   501. (0.00000) RY*( 7) H  18           s( 90.41%)p 0.11(  9.58%)d 0.00(  0.01%)
   502. (0.00000) RY*( 8) H  18           s( 26.50%)p 2.77( 73.43%)d 0.00(  0.07%)
   503. (0.00000) RY*( 9) H  18           s(  0.24%)p99.99( 99.74%)d 0.08(  0.02%)
   504. (0.00001) RY*(10) H  18           s( 47.46%)p 1.11( 52.45%)d 0.00(  0.09%)
   505. (0.00000) RY*(11) H  18           s(  0.15%)p99.99( 99.84%)d 0.06(  0.01%)
   506. (0.00000) RY*(12) H  18           s(  0.40%)p99.99( 99.59%)d 0.01(  0.00%)
   507. (0.00000) RY*(13) H  18           s(  0.39%)p 6.55(  2.56%)d99.99( 97.05%)
   508. (0.00000) RY*(14) H  18           s(  0.73%)p 5.25(  3.83%)d99.99( 95.44%)
   509. (0.00000) RY*(15) H  18           s(  0.13%)p21.77(  2.73%)d99.99( 97.15%)
   510. (0.00000) RY*(16) H  18           s(  0.43%)p 6.76(  2.88%)d99.99( 96.70%)
   511. (0.00000) RY*(17) H  18           s(  0.11%)p18.29(  2.08%)d99.99( 97.81%)
   512. (0.00023) RY*( 1) H  19           s( 48.85%)p 1.03( 50.25%)d 0.02(  0.91%)
                                            0.0116  0.6839 -0.1381 -0.0394  0.1938
                                            0.1082  0.0285  0.5449  0.3312  0.0185
                                           -0.1752 -0.1210  0.0113 -0.0310  0.0651
                                           -0.0606  0.0142 -0.0036
   513. (0.00011) RY*( 2) H  19           s( 31.34%)p 2.17( 68.01%)d 0.02(  0.65%)
                                           -0.0049  0.4218  0.3676 -0.0201  0.4591
                                           -0.3470  0.0369 -0.3290 -0.1379 -0.0328
                                            0.4419 -0.1469  0.0487  0.0635 -0.0311
                                            0.0374 -0.0019 -0.0093
   514. (0.00005) RY*( 3) H  19           s( 37.53%)p 1.65( 61.76%)d 0.02(  0.71%)
   515. (0.00006) RY*( 4) H  19           s(  0.08%)p99.99( 94.67%)d66.84(  5.25%)
   516. (0.00003) RY*( 5) H  19           s(  1.00%)p94.05( 94.30%)d 4.68(  4.69%)
   517. (0.00003) RY*( 6) H  19           s(  6.54%)p13.67( 89.39%)d 0.62(  4.07%)
   518. (0.00001) RY*( 7) H  19           s( 80.61%)p 0.24( 19.11%)d 0.00(  0.27%)
   519. (0.00001) RY*( 8) H  19           s(  2.37%)p40.28( 95.57%)d 0.87(  2.06%)
   520. (0.00000) RY*( 9) H  19           s(  0.34%)p99.99( 99.57%)d 0.27(  0.09%)
   521. (0.00000) RY*(10) H  19           s(  0.24%)p99.99( 99.75%)d 0.06(  0.01%)
   522. (0.00000) RY*(11) H  19           s( 89.55%)p 0.12( 10.41%)d 0.00(  0.04%)
   523. (0.00000) RY*(12) H  19           s(  0.37%)p99.99( 99.60%)d 0.09(  0.03%)
   524. (0.00000) RY*(13) H  19           s(  0.40%)p 7.57(  2.99%)d99.99( 96.61%)
   525. (0.00000) RY*(14) H  19           s(  0.25%)p13.79(  3.47%)d99.99( 96.27%)
   526. (0.00000) RY*(15) H  19           s(  0.18%)p19.97(  3.69%)d99.99( 96.13%)
   527. (0.00000) RY*(16) H  19           s(  0.36%)p 9.50(  3.43%)d99.99( 96.21%)
   528. (0.00000) RY*(17) H  19           s(  0.06%)p60.93(  3.96%)d99.99( 95.98%)
   529. (0.00037) RY*( 1)Cu  20           s(  0.44%)p99.99( 91.96%)d15.03(  6.63%)
                                                  f 2.18(  0.96%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0202 -0.0197
                                            0.0476 -0.0367 -0.0024  0.0000  0.0001
                                            0.0000  0.0000 -0.2273  0.4691 -0.0137
                                           -0.0017  0.0001  0.0000  0.0000 -0.0624
                                            0.2745  0.0193  0.0019  0.0000  0.0000
                                            0.0000 -0.5171  0.5460 -0.0512 -0.0029
                                           -0.0003 -0.0005 -0.1775  0.0066  0.0129
                                            0.0007  0.0128  0.0023 -0.0038 -0.0014
                                           -0.1104  0.0345  0.0017 -0.0002 -0.0492
                                            0.0730 -0.0113 -0.0017  0.1143  0.0029
                                           -0.0097 -0.0132  0.0034  0.0006  0.0144
                                           -0.0030  0.0001 -0.0172 -0.0173  0.0018
                                            0.0053  0.0014 -0.0001  0.0254 -0.0110
                                            0.0007 -0.0556 -0.0164  0.0038 -0.0663
                                           -0.0080  0.0008  0.0012  0.0002 -0.0005
                                            0.0003 -0.0015  0.0008  0.0001 -0.0036
                                           -0.0007
   530. (0.00026) RY*( 2)Cu  20           s( 17.66%)p 4.01( 70.73%)d 0.59( 10.48%)
                                                  f 0.06(  1.12%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0024  0.3064
                                           -0.2795 -0.0677 -0.0004  0.0000  0.0002
                                            0.0000  0.0000  0.1702 -0.1330 -0.0040
                                           -0.0031  0.0001  0.0000  0.0000  0.1638
                                           -0.2201 -0.0606  0.0091  0.0006  0.0000
                                            0.0000  0.3765  0.6581 -0.0816 -0.0089
                                            0.0001 -0.0004  0.0252  0.0049  0.0002
                                           -0.0004  0.1078 -0.0268 -0.0023  0.0029
                                           -0.0722 -0.0185  0.0276  0.0021  0.2186
                                            0.0408  0.0009  0.0042  0.1892  0.0105
                                           -0.0094  0.0292 -0.0218  0.0012 -0.0210
                                            0.0025 -0.0001 -0.0475 -0.0210  0.0027
                                            0.0375 -0.0288 -0.0002 -0.0316 -0.0015
                                            0.0004  0.0169 -0.0021 -0.0003 -0.0568
                                            0.0015  0.0030  0.0003 -0.0003 -0.0041
                                           -0.0013  0.0009  0.0001 -0.0022 -0.0014
                                           -0.0012
   531. (0.00018) RY*( 3)Cu  20           s( 22.01%)p 2.71( 59.68%)d 0.71( 15.54%)
                                                  f 0.13(  2.76%)g 0.00(  0.01%)
                                            0.0000  0.0000  0.0000 -0.2268  0.4035
                                           -0.0097 -0.0762  0.0013  0.0000 -0.0002
                                            0.0000  0.0000  0.0482  0.0952  0.0277
                                           -0.0001  0.0004  0.0000  0.0000 -0.6421
                                           -0.3536 -0.0607  0.0090 -0.0002  0.0000
                                            0.0000 -0.1737 -0.0605  0.0979  0.0019
                                            0.0002  0.0003  0.0062 -0.0476  0.0113
                                            0.0006  0.1098 -0.0104 -0.0058  0.0046
                                            0.3334 -0.0449  0.0083  0.0078 -0.0739
                                            0.0259  0.0261  0.0014  0.1394 -0.0326
                                            0.0132  0.0811 -0.0211  0.0006  0.0094
                                            0.0024 -0.0012 -0.0730  0.0256  0.0000
                                            0.0772 -0.0233  0.0005 -0.0600 -0.0052
                                            0.0011 -0.0525 -0.0108  0.0016  0.0144
                                            0.0354 -0.0026 -0.0045 -0.0012 -0.0059
                                           -0.0048 -0.0004 -0.0032 -0.0024 -0.0016
                                            0.0027
   532. (0.00007) RY*( 4)Cu  20           s( 24.36%)p 0.79( 19.35%)d 2.11( 51.41%)
                                                  f 0.20(  4.87%)g 0.00(  0.01%)
   533. (0.00005) RY*( 5)Cu  20           s( 47.33%)p 0.40( 19.10%)d 0.63( 29.95%)
                                                  f 0.08(  3.60%)g 0.00(  0.02%)
   534. (0.00002) RY*( 6)Cu  20           s( 67.38%)p 0.08(  5.19%)d 0.33( 22.15%)
                                                  f 0.08(  5.26%)g 0.00(  0.01%)
   535. (0.00000) RY*( 7)Cu  20           s(  0.00%)p 1.00( 99.97%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
   536. (0.00000) RY*( 8)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   537. (0.00000) RY*( 9)Cu  20           s(100.00%)
   538. (0.00000) RY*(10)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   539. (0.00000) RY*(11)Cu  20           s(  0.49%)p99.99( 97.49%)d 3.99(  1.96%)
                                                  f 0.13(  0.07%)
   540. (0.00000) RY*(12)Cu  20           s(  0.04%)p99.99( 99.92%)d 0.85(  0.03%)
                                                  f 0.17(  0.01%)
   541. (0.00000) RY*(13)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
   542. (0.00000) RY*(14)Cu  20           s( 92.66%)p 0.02(  1.84%)d 0.06(  5.39%)
                                                  f 0.00(  0.11%)g 0.00(  0.00%)
   543. (0.00000) RY*(15)Cu  20           s( 99.98%)p 0.00(  0.00%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
   544. (0.00000) RY*(16)Cu  20           s(  1.19%)p82.68( 98.54%)d 0.20(  0.23%)
                                                  f 0.03(  0.03%)
   545. (0.00000) RY*(17)Cu  20           s(  0.00%)p 1.00( 99.99%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   546. (0.00000) RY*(18)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
   547. (0.00000) RY*(19)Cu  20           s(  1.60%)p 4.53(  7.26%)d56.89( 91.09%)
                                                  f 0.03(  0.06%)
   548. (0.00000) RY*(20)Cu  20           s(  0.15%)p 7.60(  1.12%)d99.99( 98.72%)
                                                  f 0.05(  0.01%)
   549. (0.00000) RY*(21)Cu  20           s(  0.03%)p 3.93(  0.12%)d99.99( 99.84%)
                                                  f 0.37(  0.01%)
   550. (0.00001) RY*(22)Cu  20           s(  3.93%)p 4.16( 16.32%)d20.25( 79.52%)
                                                  f 0.06(  0.23%)
   551. (0.00000) RY*(23)Cu  20           s(  0.34%)p 2.75(  0.93%)d99.99( 98.73%)
                                                  f 0.02(  0.01%)
   552. (0.00000) RY*(24)Cu  20           s(  0.01%)p 1.00(  0.01%)d99.99( 99.98%)
                                                  f 0.36(  0.00%)
   553. (0.00000) RY*(25)Cu  20           s(  2.06%)p 6.91( 14.22%)d40.69( 83.69%)
                                                  f 0.01(  0.03%)
   554. (0.00000) RY*(26)Cu  20           s(  0.02%)p17.45(  0.37%)d99.99( 99.60%)
                                                  f 0.33(  0.01%)
   555. (0.00000) RY*(27)Cu  20           s(  0.05%)p 2.40(  0.13%)d99.99( 99.81%)
                                                  f 0.04(  0.00%)
   556. (0.00000) RY*(28)Cu  20           s(  0.36%)p99.99( 97.81%)d 4.79(  1.70%)
                                                  f 0.38(  0.13%)g 0.00(  0.00%)
   557. (0.00000) RY*(29)Cu  20           s(  0.45%)p 2.39(  1.07%)d99.99( 98.48%)
                                                  f 0.01(  0.00%)
   558. (0.00000) RY*(30)Cu  20           s(  0.00%)p 1.00(  0.06%)d99.99( 99.93%)
                                                  f 0.07(  0.00%)
   559. (0.00000) RY*(31)Cu  20           s(  8.15%)p 0.72(  5.86%)d10.55( 85.99%)
                                                  f 0.00(  0.00%)
   560. (0.00000) RY*(32)Cu  20           s(  0.57%)p 0.49(  0.28%)d99.99( 99.13%)
                                                  f 0.04(  0.02%)
   561. (0.00000) RY*(33)Cu  20           s(  0.00%)p 1.00(  0.04%)d99.99( 99.96%)
                                                  f 0.01(  0.00%)
   562. (0.00000) RY*(34)Cu  20           s(  0.14%)p 7.74(  1.09%)d 3.70(  0.52%)
                                                  f99.99( 98.25%)
   563. (0.00000) RY*(35)Cu  20           s(  0.03%)p 5.63(  0.14%)d 1.64(  0.04%)
                                                  f99.99( 99.79%)
   564. (0.00000) RY*(36)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   565. (0.00000) RY*(37)Cu  20           s(  0.08%)p 2.35(  0.19%)d 5.10(  0.42%)
                                                  f99.99( 99.30%)
   566. (0.00000) RY*(38)Cu  20           s(  0.00%)p 0.00(  0.01%)d 1.00(  0.01%)
                                                  f99.99( 99.98%)
   567. (0.00000) RY*(39)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   568. (0.00000) RY*(40)Cu  20           s(  0.20%)p 4.50(  0.90%)d 1.84(  0.37%)
                                                  f99.99( 98.54%)
   569. (0.00000) RY*(41)Cu  20           s(  0.01%)p 1.00(  0.17%)d 0.18(  0.03%)
                                                  f99.99( 99.79%)
   570. (0.00000) RY*(42)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   571. (0.00000) RY*(43)Cu  20           s(  0.99%)p 1.61(  1.60%)d 0.96(  0.95%)
                                                  f97.21( 96.46%)
   572. (0.00000) RY*(44)Cu  20           s(  0.11%)p 1.89(  0.21%)d 0.48(  0.05%)
                                                  f99.99( 99.62%)
   573. (0.00000) RY*(45)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   574. (0.00000) RY*(46)Cu  20           s(  0.29%)p 2.09(  0.60%)d 3.88(  1.11%)
                                                  f99.99( 98.00%)
   575. (0.00000) RY*(47)Cu  20           s(  0.01%)p 5.41(  0.06%)d 7.60(  0.08%)
                                                  f99.99( 99.85%)
   576. (0.00000) RY*(48)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   577. (0.00000) RY*(49)Cu  20           s(  0.36%)p 0.59(  0.21%)d17.54(  6.35%)
                                                  f99.99( 93.08%)
   578. (0.00000) RY*(50)Cu  20           s(  0.10%)p 1.33(  0.13%)d 2.15(  0.21%)
                                                  f99.99( 99.57%)
   579. (0.00000) RY*(51)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 1.00( 99.98%)
   580. (0.00000) RY*(52)Cu  20           s(  0.19%)p 6.62(  1.27%)d 5.34(  1.03%)
                                                  f99.99( 97.51%)
   581. (0.00000) RY*(53)Cu  20           s(  0.00%)p 1.00(  0.10%)d 1.32(  0.13%)
                                                  f99.99( 99.76%)
   582. (0.00000) RY*(54)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 1.00( 99.99%)
   583. (0.00000) RY*(55)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   584. (0.00000) RY*(56)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   585. (0.00000) RY*(57)Cu  20           s(  0.00%)p 1.00(  0.01%)d 0.45(  0.00%)
                                                  f 0.14(  0.00%)g99.99( 99.98%)
   586. (0.00000) RY*(58)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   587. (0.00000) RY*(59)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   588. (0.00000) RY*(60)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   589. (0.00000) RY*(61)Cu  20           s(  0.01%)p 0.00(  0.01%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   590. (0.00000) RY*(62)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   591. (0.00000) RY*(63)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   592. (0.13400) BD*( 1) C   1 - O   2  
                ( 70.27%)   0.8383* C   1 s( 12.66%)p 6.87( 86.93%)d 0.03(  0.39%)
                                                  f 0.00(  0.02%)
                                            0.0001  0.3552 -0.0196 -0.0017 -0.0014
                                           -0.4817  0.0024 -0.0029 -0.0025  0.6190
                                           -0.0083  0.0060  0.0042  0.5030  0.0268
                                           -0.0051  0.0109  0.0134 -0.0096  0.0010
                                            0.0016  0.0016 -0.0010 -0.0234 -0.0062
                                           -0.0022  0.0330  0.0000 -0.0021  0.0436
                                           -0.0083  0.0012  0.0021  0.0056 -0.0114
                                            0.0015  0.0035  0.0032 -0.0068
                ( 29.73%)  -0.5452* O   2 s(  9.43%)p 9.56( 90.10%)d 0.05(  0.46%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.3070  0.0044  0.0023 -0.0002
                                           -0.2939 -0.0183 -0.0033  0.0012 -0.0725
                                            0.0039 -0.0010 -0.0001  0.8995 -0.0038
                                            0.0027 -0.0011  0.0152 -0.0045  0.0001
                                           -0.0073  0.0065 -0.0005 -0.0575 -0.0032
                                            0.0001 -0.0034 -0.0072  0.0000  0.0287
                                           -0.0024  0.0005 -0.0022  0.0010 -0.0088
                                           -0.0080 -0.0014  0.0021  0.0027
   593. (0.06030) BD*( 2) C   1 - O   2  
                ( 66.60%)   0.8161* C   1 s( 18.71%)p 4.33( 81.00%)d 0.01(  0.28%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.4319  0.0235  0.0012  0.0022
                                           -0.0713  0.0027 -0.0016 -0.0002 -0.4425
                                            0.0459 -0.0051  0.0053  0.7790 -0.0058
                                            0.0033  0.0050 -0.0118 -0.0073  0.0024
                                            0.0073 -0.0047  0.0001 -0.0384  0.0109
                                            0.0016  0.0035  0.0099  0.0029  0.0276
                                            0.0035  0.0014 -0.0063  0.0040 -0.0064
                                           -0.0070 -0.0005  0.0006  0.0020
                ( 33.40%)  -0.5779* O   2 s( 26.97%)p 2.69( 72.52%)d 0.02(  0.48%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5193 -0.0057  0.0062  0.0002
                                           -0.3198 -0.0062 -0.0003 -0.0001  0.7775
                                           -0.0077  0.0024 -0.0015  0.1353  0.0020
                                           -0.0021  0.0006  0.0263  0.0043  0.0001
                                           -0.0138 -0.0012  0.0003  0.0178  0.0094
                                           -0.0003  0.0502  0.0051  0.0007  0.0313
                                            0.0015 -0.0005  0.0051  0.0009 -0.0045
                                            0.0055  0.0036  0.0075 -0.0060
   594. (0.07004) BD*( 1) C   1 - N   3  
                ( 64.03%)   0.8002* C   1 s( 31.94%)p 2.13( 67.89%)d 0.01(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5649 -0.0164 -0.0031  0.0038
                                           -0.5077  0.0123  0.0043  0.0094 -0.6403
                                            0.0271  0.0068  0.0067 -0.1001 -0.0031
                                            0.0030  0.0005 -0.0240 -0.0046  0.0027
                                           -0.0054  0.0037 -0.0019 -0.0140  0.0079
                                           -0.0004  0.0167  0.0009  0.0003  0.0212
                                           -0.0003 -0.0015  0.0004  0.0028  0.0032
                                           -0.0012 -0.0011  0.0059 -0.0002
                ( 35.97%)  -0.5997* N   3 s( 32.46%)p 2.08( 67.37%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5697  0.0029  0.0008  0.0003
                                            0.6224 -0.0068 -0.0023 -0.0002  0.4648
                                            0.0020 -0.0050  0.0005 -0.2648 -0.0078
                                           -0.0034 -0.0014  0.0307  0.0021 -0.0001
                                            0.0004  0.0016 -0.0016 -0.0096  0.0015
                                            0.0005 -0.0092  0.0013 -0.0001 -0.0206
                                           -0.0015  0.0007  0.0000 -0.0063 -0.0033
                                            0.0042 -0.0030 -0.0063  0.0038
   595. (0.01389) BD*( 1) C   1 - C  16  
                ( 44.87%)   0.6698* C   1 s( 36.70%)p 1.72( 63.26%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                           -0.0003 -0.6051 -0.0289 -0.0029  0.0004
                                           -0.7071 -0.0275 -0.0030  0.0020  0.0830
                                            0.0101  0.0048  0.0007 -0.3529 -0.0155
                                           -0.0040  0.0019  0.0030  0.0002  0.0009
                                           -0.0065 -0.0105 -0.0028 -0.0013  0.0047
                                            0.0002  0.0043 -0.0079 -0.0013  0.0061
                                           -0.0001  0.0004  0.0008  0.0000 -0.0003
                                           -0.0004  0.0018  0.0005  0.0004
                ( 55.13%)  -0.7425* C  16 s( 26.27%)p 2.80( 73.53%)d 0.01(  0.20%)
                                                  f 0.00(  0.00%)
                                           -0.0010 -0.5122 -0.0172 -0.0011 -0.0002
                                            0.7361 -0.0157  0.0012 -0.0002 -0.0972
                                            0.0007 -0.0007  0.0003  0.4285 -0.0112
                                            0.0009 -0.0002  0.0085 -0.0007  0.0005
                                           -0.0319 -0.0029 -0.0005  0.0071 -0.0002
                                            0.0000 -0.0285  0.0007 -0.0010  0.0042
                                            0.0019 -0.0003  0.0006 -0.0005 -0.0007
                                            0.0037 -0.0010  0.0002 -0.0015
   596. (0.34935) BD*( 1) O   2 - O   6  
                ( 84.52%)   0.9194* O   2 s(  0.05%)p99.99( 99.46%)d 8.79(  0.47%)
                                                  f 0.24(  0.01%)
                                            0.0000 -0.0163  0.0051  0.0156 -0.0003
                                           -0.8876 -0.0664 -0.0041  0.0011 -0.3235
                                           -0.0118  0.0060 -0.0021 -0.3122 -0.0071
                                            0.0003  0.0017  0.0452 -0.0068  0.0000
                                           -0.0421  0.0134 -0.0011  0.0037  0.0017
                                           -0.0003 -0.0040 -0.0031  0.0008 -0.0239
                                            0.0051  0.0001 -0.0005 -0.0019  0.0019
                                           -0.0004  0.0071  0.0057  0.0063
                ( 15.48%)  -0.3934* O   6 s(  0.01%)p 1.00( 99.59%)d 0.00(  0.39%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.0016 -0.0080 -0.0006  0.0001
                                            0.8205  0.0142 -0.0025 -0.0010  0.3314
                                            0.0149 -0.0006  0.0000 -0.4607 -0.0147
                                           -0.0008 -0.0001 -0.0216 -0.0011  0.0007
                                           -0.0455  0.0063  0.0001 -0.0124  0.0056
                                           -0.0002  0.0007  0.0021 -0.0001  0.0332
                                           -0.0014 -0.0001 -0.0029  0.0022 -0.0041
                                            0.0007  0.0056 -0.0060 -0.0032
   597. (0.01151) BD*( 1) N   3 - C   4  
                ( 38.00%)   0.6164* N   3 s( 34.93%)p 1.86( 64.94%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5910 -0.0054  0.0012 -0.0001
                                            0.7170  0.0022 -0.0067 -0.0004 -0.0268
                                           -0.0198 -0.0007 -0.0003  0.3664  0.0007
                                           -0.0014  0.0003  0.0042 -0.0020  0.0009
                                           -0.0259 -0.0021  0.0010  0.0081 -0.0014
                                           -0.0005 -0.0164 -0.0035  0.0002  0.0096
                                           -0.0013 -0.0008 -0.0060 -0.0003 -0.0009
                                            0.0081 -0.0013  0.0038  0.0015
                ( 62.00%)  -0.7874* C   4 s( 23.52%)p 3.25( 76.37%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.4834 -0.0393  0.0000  0.0005
                                           -0.7305  0.0405  0.0048  0.0058 -0.0016
                                           -0.0234  0.0012  0.0010 -0.4771  0.0148
                                           -0.0006  0.0036 -0.0077  0.0040 -0.0004
                                           -0.0169 -0.0197  0.0016 -0.0040  0.0012
                                            0.0008 -0.0137 -0.0095 -0.0011 -0.0018
                                           -0.0002  0.0015  0.0000  0.0004 -0.0015
                                           -0.0053  0.0017  0.0018 -0.0011
   598. (0.00692) BD*( 1) N   3 - H  10  
                ( 27.57%)   0.5251* N   3 s( 30.03%)p 2.33( 69.87%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5479  0.0056 -0.0011  0.0004
                                           -0.1949 -0.0028  0.0010  0.0003  0.6742
                                           -0.0023  0.0006 -0.0013 -0.4540 -0.0008
                                            0.0003  0.0009  0.0082  0.0026  0.0009
                                           -0.0116  0.0005  0.0006  0.0232  0.0044
                                            0.0000  0.0122  0.0056 -0.0002  0.0042
                                            0.0008 -0.0008  0.0068 -0.0023  0.0000
                                            0.0048  0.0035  0.0003 -0.0032
                ( 72.43%)  -0.8511* H  10 s( 99.81%)p 0.00(  0.18%)d 0.00(  0.00%)
                                           -0.9991 -0.0023  0.0004 -0.0001 -0.0066
                                            0.0054  0.0002  0.0358 -0.0037 -0.0046
                                           -0.0210  0.0025  0.0020 -0.0019  0.0000
                                           -0.0025 -0.0026  0.0001
   599. (0.03717) BD*( 1) C   4 - C   5  
                ( 49.16%)   0.7011* C   4 s( 27.10%)p 2.68( 72.75%)d 0.01(  0.15%)
                                                  f 0.00(  0.00%)
                                           -0.0003 -0.5205 -0.0066  0.0001 -0.0004
                                            0.6722 -0.0051 -0.0007  0.0006 -0.1531
                                            0.0019 -0.0014  0.0001 -0.5022 -0.0029
                                           -0.0021 -0.0025  0.0113 -0.0011  0.0006
                                            0.0307  0.0028 -0.0010 -0.0049 -0.0025
                                            0.0006 -0.0191  0.0019 -0.0001 -0.0022
                                           -0.0019  0.0010 -0.0004  0.0002 -0.0002
                                           -0.0041 -0.0001 -0.0028 -0.0009
                ( 50.84%)  -0.7130* C   5 s( 33.40%)p 1.99( 66.53%)d 0.00(  0.06%)
                                                  f 0.00(  0.00%)
                                           -0.0003 -0.5769 -0.0353 -0.0023 -0.0006
                                           -0.6243 -0.0201  0.0072  0.0014  0.0666
                                            0.0045  0.0014 -0.0003  0.5202  0.0110
                                           -0.0053  0.0007 -0.0124  0.0063  0.0007
                                           -0.0149  0.0110  0.0008 -0.0049 -0.0017
                                           -0.0004  0.0007 -0.0053 -0.0006 -0.0043
                                            0.0057 -0.0016 -0.0001  0.0010  0.0015
                                            0.0012  0.0008 -0.0003  0.0017
   600. (0.00730) BD*( 1) C   4 - H   8  
                ( 37.47%)   0.6122* C   4 s( 23.89%)p 3.18( 76.00%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4885  0.0181 -0.0003  0.0002
                                           -0.0699 -0.0026  0.0009  0.0009 -0.6255
                                           -0.0273  0.0000 -0.0023  0.6025 -0.0110
                                            0.0044  0.0009  0.0007 -0.0029  0.0006
                                            0.0004  0.0010  0.0003  0.0245  0.0056
                                            0.0000  0.0154  0.0054 -0.0013  0.0073
                                           -0.0046 -0.0014 -0.0005 -0.0001 -0.0002
                                           -0.0068  0.0022  0.0005 -0.0001
                ( 62.53%)  -0.7907* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0009 -0.0002 -0.0003  0.0029
                                           -0.0016  0.0019 -0.0221  0.0035  0.0031
                                            0.0052 -0.0135 -0.0003  0.0000 -0.0006
                                           -0.0019 -0.0001 -0.0004
   601. (0.00586) BD*( 1) C   4 - H   9  
                ( 36.73%)   0.6060* C   4 s( 25.59%)p 2.90( 74.32%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5057 -0.0105  0.0001  0.0001
                                           -0.0761 -0.0122  0.0009  0.0025 -0.7636
                                           -0.0191 -0.0005 -0.0008 -0.3921  0.0071
                                            0.0000  0.0018  0.0091 -0.0011 -0.0005
                                            0.0048 -0.0007 -0.0004  0.0175  0.0020
                                            0.0019 -0.0175 -0.0054 -0.0008 -0.0101
                                           -0.0011  0.0016  0.0006 -0.0006  0.0027
                                            0.0069 -0.0019  0.0008  0.0032
                ( 63.27%)  -0.7955* H   9 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0013  0.0004  0.0002 -0.0048
                                           -0.0012  0.0012 -0.0186  0.0077  0.0022
                                           -0.0029  0.0105 -0.0007 -0.0008  0.0012
                                           -0.0014  0.0016  0.0017
   602. (0.01841) BD*( 1) C   5 - O   6  
                ( 64.72%)   0.8045* C   5 s( 29.31%)p 2.41( 70.53%)d 0.00(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5406  0.0296  0.0012  0.0026
                                            0.0887  0.0076  0.0020  0.0005 -0.7325
                                            0.0279  0.0038 -0.0050 -0.3983  0.0346
                                            0.0086 -0.0007 -0.0141 -0.0013  0.0001
                                           -0.0121 -0.0013 -0.0011  0.0178 -0.0202
                                           -0.0021 -0.0141  0.0126  0.0024  0.0002
                                           -0.0034 -0.0002  0.0044  0.0005 -0.0047
                                            0.0079  0.0011  0.0022  0.0048
                ( 35.28%)  -0.5940* O   6 s( 35.24%)p 1.82( 64.29%)d 0.01(  0.45%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5936  0.0034  0.0052  0.0002
                                            0.1408 -0.0027  0.0001 -0.0001  0.5009
                                           -0.0156 -0.0007  0.0002  0.6096 -0.0156
                                            0.0065 -0.0027 -0.0064 -0.0007  0.0002
                                           -0.0080 -0.0001 -0.0002 -0.0549 -0.0133
                                           -0.0001  0.0235  0.0094 -0.0001 -0.0243
                                            0.0004 -0.0003 -0.0022  0.0011  0.0073
                                           -0.0094  0.0014 -0.0010 -0.0046
   603. (0.23704) BD*( 2) C   5 - O   6  
                ( 78.18%)   0.8842* C   5 s(  2.93%)p32.89( 96.25%)d 0.27(  0.79%)
                                                  f 0.01(  0.03%)
                                           -0.0002 -0.1699  0.0202 -0.0010 -0.0007
                                           -0.4151 -0.0321 -0.0088 -0.0036  0.4811
                                            0.0302 -0.0017  0.0107 -0.7459  0.0168
                                           -0.0020 -0.0021  0.0490  0.0021 -0.0012
                                            0.0568  0.0170 -0.0007  0.0059 -0.0109
                                           -0.0006  0.0037 -0.0204  0.0018  0.0366
                                           -0.0024  0.0028 -0.0064 -0.0046 -0.0089
                                           -0.0007 -0.0144  0.0003 -0.0010
                ( 21.82%)  -0.4671* O   6 s(  1.40%)p70.34( 98.18%)d 0.30(  0.42%)
                                                  f 0.01(  0.01%)
                                            0.0001 -0.1174 -0.0134  0.0012  0.0001
                                           -0.5498  0.0092  0.0017  0.0009  0.6426
                                            0.0053 -0.0011  0.0004 -0.5160 -0.0080
                                           -0.0045  0.0001  0.0189  0.0012  0.0000
                                            0.0281 -0.0010  0.0001 -0.0302  0.0057
                                           -0.0004  0.0096  0.0072 -0.0002  0.0438
                                            0.0005  0.0000 -0.0046 -0.0022 -0.0050
                                           -0.0021 -0.0033  0.0043 -0.0056
   604. (0.04697) BD*( 1) C   5 - N   7  
                ( 62.22%)   0.7888* C   5 s( 34.35%)p 1.91( 65.47%)d 0.01(  0.18%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5858 -0.0154 -0.0026  0.0013
                                           -0.6542  0.0295  0.0039  0.0099 -0.4685
                                            0.0179  0.0059  0.0024 -0.0768 -0.0040
                                           -0.0013 -0.0017 -0.0308  0.0009  0.0030
                                           -0.0233 -0.0014  0.0014 -0.0062  0.0025
                                           -0.0013 -0.0087  0.0128 -0.0006  0.0046
                                            0.0014 -0.0018  0.0033  0.0039  0.0015
                                           -0.0001 -0.0009  0.0021 -0.0030
                ( 37.78%)  -0.6147* N   7 s( 34.34%)p 1.91( 65.46%)d 0.01(  0.18%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5860  0.0016 -0.0008  0.0001
                                            0.5654 -0.0058 -0.0057 -0.0012  0.5770
                                            0.0000 -0.0012  0.0014 -0.0439  0.0004
                                           -0.0013  0.0013  0.0372  0.0022 -0.0006
                                            0.0021 -0.0004  0.0011  0.0059  0.0028
                                           -0.0022  0.0040  0.0037 -0.0010 -0.0190
                                           -0.0026  0.0008 -0.0017 -0.0045 -0.0057
                                           -0.0030  0.0041 -0.0024  0.0066
   605. (0.00779) BD*( 1) N   7 - H  11  
                ( 28.31%)   0.5321* N   7 s( 28.09%)p 2.56( 71.78%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5299 -0.0075  0.0011 -0.0004
                                            0.0611  0.0136 -0.0019  0.0000 -0.6394
                                            0.0041  0.0003  0.0012 -0.5523 -0.0035
                                            0.0021  0.0016 -0.0056  0.0012 -0.0010
                                           -0.0093  0.0027 -0.0003  0.0303  0.0037
                                           -0.0003 -0.0074 -0.0044 -0.0008  0.0116
                                            0.0001  0.0007  0.0058  0.0010 -0.0055
                                            0.0053 -0.0004  0.0030  0.0007
                ( 71.69%)  -0.8467* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                            0.9992  0.0028 -0.0005  0.0000  0.0032
                                           -0.0016  0.0014 -0.0263  0.0031  0.0038
                                           -0.0288  0.0041  0.0031  0.0001 -0.0011
                                           -0.0033  0.0033 -0.0014
   606. (0.00520) BD*( 1) N   7 - C  12  
                ( 34.81%)   0.5900* N   7 s( 35.37%)p 1.82( 64.54%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5946  0.0084 -0.0005  0.0002
                                           -0.7105  0.0104  0.0046 -0.0020  0.1193
                                            0.0179 -0.0020  0.0005  0.3547  0.0114
                                           -0.0007  0.0014 -0.0077 -0.0015 -0.0003
                                           -0.0128 -0.0025  0.0003  0.0153 -0.0025
                                           -0.0009  0.0134  0.0021 -0.0003 -0.0117
                                            0.0010  0.0004 -0.0047  0.0015  0.0010
                                            0.0047 -0.0028 -0.0052  0.0010
                ( 65.19%)  -0.8074* C  12 s( 22.21%)p 3.49( 77.60%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.4693  0.0425  0.0009 -0.0004
                                            0.7893 -0.0424  0.0007 -0.0062 -0.1804
                                            0.0226  0.0011 -0.0009 -0.3429  0.0220
                                           -0.0005  0.0026 -0.0076 -0.0074  0.0002
                                           -0.0238 -0.0087  0.0012  0.0062  0.0014
                                           -0.0002  0.0303  0.0066 -0.0009 -0.0131
                                           -0.0020  0.0001 -0.0004 -0.0011  0.0017
                                           -0.0030  0.0022  0.0010 -0.0005
   607. (0.00309) BD*( 1) C  12 - H  13  
                ( 37.38%)   0.6114* C  12 s( 26.15%)p 2.82( 73.71%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5113  0.0050 -0.0004 -0.0002
                                            0.3069 -0.0063  0.0015 -0.0023  0.7139
                                            0.0173 -0.0009  0.0012 -0.3647 -0.0001
                                            0.0003 -0.0005 -0.0146  0.0012 -0.0013
                                            0.0080 -0.0031  0.0008  0.0204 -0.0010
                                            0.0004  0.0231 -0.0004 -0.0009  0.0102
                                           -0.0014 -0.0003  0.0018  0.0004 -0.0017
                                            0.0050 -0.0037 -0.0042 -0.0020
                ( 62.62%)  -0.7914* H  13 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0004 -0.0001 -0.0002  0.0023
                                           -0.0055  0.0007  0.0238 -0.0043 -0.0010
                                           -0.0073  0.0050 -0.0004  0.0017 -0.0006
                                           -0.0026 -0.0027 -0.0013
   608. (0.00204) BD*( 1) C  12 - H  14  
                ( 38.24%)   0.6184* C  12 s( 25.83%)p 2.87( 74.03%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001 -0.5081  0.0104  0.0009  0.0000
                                           -0.0968 -0.0199  0.0009 -0.0005 -0.6217
                                           -0.0104  0.0006 -0.0010 -0.5865  0.0003
                                           -0.0006 -0.0014 -0.0118  0.0003  0.0013
                                           -0.0101 -0.0002  0.0009 -0.0296  0.0025
                                           -0.0006  0.0147 -0.0005  0.0009 -0.0023
                                           -0.0011 -0.0009  0.0014 -0.0003 -0.0029
                                            0.0049 -0.0040  0.0007  0.0015
                ( 61.76%)  -0.7859* H  14 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0003 -0.0002 -0.0001 -0.0043
                                           -0.0037  0.0024 -0.0193  0.0018  0.0018
                                           -0.0124  0.0051  0.0012  0.0008  0.0003
                                            0.0032 -0.0005  0.0003
   609. (0.00356) BD*( 1) C  12 - H  15  
                ( 38.03%)   0.6167* C  12 s( 25.98%)p 2.84( 73.87%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5096  0.0076  0.0000  0.0000
                                            0.5166 -0.0078  0.0031 -0.0012 -0.2626
                                           -0.0035  0.0015 -0.0016  0.6344  0.0162
                                           -0.0009  0.0024  0.0119 -0.0024  0.0005
                                           -0.0268  0.0017 -0.0009  0.0160 -0.0014
                                            0.0000 -0.0050  0.0013 -0.0005 -0.0188
                                            0.0011  0.0013  0.0003  0.0047 -0.0027
                                            0.0038 -0.0042 -0.0010 -0.0006
                ( 61.97%)  -0.7872* H  15 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0004 -0.0003  0.0000  0.0060
                                           -0.0081  0.0007 -0.0086  0.0038 -0.0004
                                            0.0225 -0.0052 -0.0012 -0.0011  0.0032
                                           -0.0017  0.0007  0.0020
   610. (0.00228) BD*( 1) C  16 - H  17  
                ( 36.22%)   0.6018* C  16 s( 24.31%)p 3.11( 75.54%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0002 -0.4931  0.0054  0.0002  0.0002
                                           -0.6679  0.0079  0.0010  0.0000 -0.0219
                                           -0.0027  0.0002  0.0007  0.5554  0.0163
                                            0.0014  0.0005 -0.0026  0.0007 -0.0005
                                            0.0281  0.0052  0.0006  0.0032  0.0004
                                           -0.0008 -0.0141  0.0000 -0.0009 -0.0188
                                            0.0016  0.0019 -0.0007 -0.0015 -0.0013
                                            0.0068  0.0002 -0.0011 -0.0003
                ( 63.78%)  -0.7987* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0004 -0.0003  0.0000 -0.0104
                                            0.0060  0.0014 -0.0014 -0.0002  0.0000
                                            0.0182  0.0008 -0.0016  0.0001 -0.0033
                                           -0.0002  0.0024  0.0003
   611. (0.00185) BD*( 1) C  16 - H  18  
                ( 36.51%)   0.6043* C  16 s( 24.25%)p 3.12( 75.61%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4924  0.0045  0.0006  0.0002
                                           -0.0926  0.0141  0.0023  0.0003 -0.6466
                                           -0.0110  0.0003  0.0002 -0.5737  0.0034
                                            0.0004 -0.0008  0.0068 -0.0016 -0.0022
                                            0.0012  0.0009 -0.0005 -0.0306 -0.0017
                                           -0.0008  0.0198  0.0031 -0.0003  0.0031
                                           -0.0029 -0.0007  0.0008 -0.0020 -0.0020
                                            0.0066 -0.0013  0.0006  0.0004
                ( 63.49%)  -0.7968* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0002 -0.0003 -0.0001  0.0065
                                            0.0044  0.0003 -0.0182  0.0015  0.0018
                                           -0.0103  0.0033  0.0018  0.0003  0.0007
                                            0.0034 -0.0016  0.0006
   612. (0.00146) BD*( 1) C  16 - H  19  
                ( 37.28%)   0.6106* C  16 s( 25.17%)p 2.97( 74.68%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5017 -0.0031  0.0000  0.0000
                                            0.0036 -0.0193  0.0003 -0.0001 -0.7550
                                           -0.0096  0.0015  0.0005  0.4198 -0.0073
                                            0.0001  0.0000  0.0143 -0.0012 -0.0026
                                           -0.0016 -0.0028  0.0006 -0.0223 -0.0009
                                           -0.0016 -0.0230 -0.0027 -0.0009 -0.0135
                                            0.0019  0.0010 -0.0015  0.0009  0.0003
                                           -0.0069  0.0000 -0.0006  0.0024
                ( 62.72%)  -0.7920* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0001  0.0004 -0.0002 -0.0115
                                           -0.0053  0.0008 -0.0194  0.0056  0.0025
                                            0.0037 -0.0060 -0.0010  0.0003 -0.0005
                                            0.0033  0.0022  0.0005


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) C   1 - O   2   117.6  103.6    55.8  128.0  66.0     19.7  192.5  64.5
     2. BD (   2) C   1 - O   2   117.6  103.6   152.7   80.0  38.4     99.2  292.9  37.9
     3. BD (   1) C   1 - N   3    92.1  231.8    97.4  231.2   5.3    109.9   37.0  26.3
     4. BD (   1) C   1 - C  16    59.0  351.2    63.5  352.4   4.6    119.9  172.4   1.5
     5. BD (   1) O   2 - O   6    65.3  195.8    72.6   19.1 137.8     62.1  202.6 173.1
     6. BD (   1) N   3 - C   4   121.4  179.7   117.2  176.2   5.2     56.0    1.9   3.3
     7. BD (   1) N   3 - H  10    60.1  286.7    57.0  286.3   3.0      --     --    --
     8. BD (   1) C   4 - C   5    56.2  165.2    53.3  167.1   3.3    129.5  353.5   8.7
     9. BD (   1) C   4 - H   8   133.1   86.0   132.2   83.8   1.9      --     --    --
    10. BD (   1) C   4 - H   9   118.2  262.9   115.9  263.8   2.4      --     --    --
    11. BD (   1) C   5 - O   6    49.6   88.9    63.5   98.0  15.8    139.9  254.1  14.1
    12. BD (   2) C   5 - O   6    49.6   88.9    43.4  311.5  85.1     57.9  309.7  81.8
    13. BD (   1) C   5 - N   7    98.8  215.0    96.3  215.9   2.6     93.1   46.2  16.3
    14. BD (   1) N   7 - H  11   133.8  274.0   130.9  276.6   3.5      --     --    --
    15. BD (   1) N   7 - C  12    66.8  167.9    62.7  169.0   4.3      --     --    --
    16. BD (   1) C  12 - H  13    64.3  245.9    65.2  247.7   1.9      --     --    --
    17. BD (   1) C  12 - H  14    46.7   81.7    47.6   79.6   1.8      --     --    --
    18. BD (   1) C  12 - H  15   135.9  152.8   138.6  152.5   2.7      --     --    --
    19. BD (   1) C  16 - H  17   129.2    2.6   131.0    2.1   1.9      --     --    --
    20. BD (   1) C  16 - H  18    49.6   81.7    49.2   83.4   1.3      --     --    --
    21. BD (   1) C  16 - H  19    60.2  272.2    61.6  268.8   3.2      --     --    --
    40. LP (   1) O   2             --     --    116.1  102.3   --       --     --    --
    41. LP (   1) N   3             --     --     39.5  114.2   --       --     --    --
    42. LP (   1) O   6             --     --     53.0   87.2   --       --     --    --
    43. LP (   1) N   7             --     --     40.4  309.6   --       --     --    --
   592. BD*(   1) C   1 - O   2   117.6  103.6    55.8  128.0  66.0     19.7  192.5  64.5
   596. BD*(   1) O   2 - O   6    65.3  195.8    72.6   19.1 137.8     62.1  202.6 173.1
   603. BD*(   2) C   5 - O   6    49.6   88.9    43.4  311.5  85.1     57.9  309.7  81.8


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.25 kcal/mol
    (Intermolecular threshold: 0.03 kcal/mol)
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        / 53. RY*(   1) C   1                    0.32    1.68    0.030
   1. BD (   1) C   1 - O   2        / 54. RY*(   2) C   1                    0.42    2.60    0.042
   1. BD (   1) C   1 - O   2        /121. RY*(   1) N   3                    0.37    1.53    0.030
   1. BD (   1) C   1 - O   2        /592. BD*(   1) C   1 - O   2            0.83    0.69    0.032
   1. BD (   1) C   1 - O   2        /593. BD*(   2) C   1 - O   2            0.54    0.92    0.028
   1. BD (   1) C   1 - O   2        /595. BD*(   1) C   1 - C  16            0.48    0.95    0.027
   1. BD (   1) C   1 - O   2        /596. BD*(   1) O   2 - O   6            1.00    0.35    0.029
   2. BD (   2) C   1 - O   2        / 53. RY*(   1) C   1                    0.42    1.97    0.036
   2. BD (   2) C   1 - O   2        /122. RY*(   2) N   3                    0.27    2.08    0.030
   2. BD (   2) C   1 - O   2        /444. RY*(   1) C  16                    0.28    2.08    0.031
   2. BD (   2) C   1 - O   2        /592. BD*(   1) C   1 - O   2            1.38    0.97    0.049
   2. BD (   2) C   1 - O   2        /598. BD*(   1) N   3 - H  10            0.56    1.27    0.034
   3. BD (   1) C   1 - N   3        / 54. RY*(   2) C   1                    0.36    2.83    0.040
   3. BD (   1) C   1 - N   3        / 87. RY*(   1) O   2                    0.27    1.63    0.027
   3. BD (   1) C   1 - N   3        /155. RY*(   1) C   4                    0.58    1.96    0.043
   3. BD (   1) C   1 - N   3        /156. RY*(   2) C   4                    0.44    1.61    0.034
   3. BD (   1) C   1 - N   3        /444. RY*(   1) C  16                    0.46    2.02    0.039
   3. BD (   1) C   1 - N   3        /594. BD*(   1) C   1 - N   3            0.36    1.20    0.027
   3. BD (   1) C   1 - N   3        /595. BD*(   1) C   1 - C  16            0.35    1.18    0.026
   3. BD (   1) C   1 - N   3        /596. BD*(   1) O   2 - O   6            0.82    0.59    0.034
   3. BD (   1) C   1 - N   3        /597. BD*(   1) N   3 - C   4            0.32    1.13    0.024
   3. BD (   1) C   1 - N   3        /599. BD*(   1) C   4 - C   5            0.47    1.15    0.030
   4. BD (   1) C   1 - C  16        / 87. RY*(   1) O   2                    0.56    1.46    0.037
   4. BD (   1) C   1 - C  16        /122. RY*(   2) N   3                    0.40    1.85    0.035
   4. BD (   1) C   1 - C  16        /593. BD*(   2) C   1 - O   2            0.45    0.98    0.027
   4. BD (   1) C   1 - C  16        /595. BD*(   1) C   1 - C  16            0.26    1.01    0.021
   4. BD (   1) C   1 - C  16        /596. BD*(   1) O   2 - O   6            4.94    0.41    0.068
   4. BD (   1) C   1 - C  16        /597. BD*(   1) N   3 - C   4            2.01    0.96    0.057
   5. BD (   1) O   2 - O   6        /190. RY*(   2) C   5                    0.95    2.50    0.064
   5. BD (   1) O   2 - O   6        /192. RY*(   4) C   5                    0.49    2.41    0.045
   5. BD (   1) O   2 - O   6        /594. BD*(   1) C   1 - N   3            1.98    0.66    0.046
   5. BD (   1) O   2 - O   6        /595. BD*(   1) C   1 - C  16            1.40    0.64    0.039
   5. BD (   1) O   2 - O   6        /596. BD*(   1) O   2 - O   6            0.70    0.04    0.008
   5. BD (   1) O   2 - O   6        /599. BD*(   1) C   4 - C   5            6.74    0.61    0.083
   5. BD (   1) O   2 - O   6        /601. BD*(   1) C   4 - H   9            0.34    0.67    0.020
   5. BD (   1) O   2 - O   6        /603. BD*(   2) C   5 - O   6            0.39    0.26    0.014
   5. BD (   1) O   2 - O   6        /604. BD*(   1) C   5 - N   7            7.33    0.74    0.094
   6. BD (   1) N   3 - C   4        / 53. RY*(   1) C   1                    0.90    1.88    0.052
   6. BD (   1) N   3 - C   4        /189. RY*(   1) C   5                    0.25    1.91    0.028
   6. BD (   1) N   3 - C   4        /594. BD*(   1) C   1 - N   3            0.61    1.17    0.035
   6. BD (   1) N   3 - C   4        /595. BD*(   1) C   1 - C  16            1.01    1.15    0.043
   6. BD (   1) N   3 - C   4        /603. BD*(   2) C   5 - O   6            0.81    0.77    0.036
   6. BD (   1) N   3 - C   4        /604. BD*(   1) C   5 - N   7            0.47    1.25    0.031
   7. BD (   1) N   3 - H  10        / 55. RY*(   3) C   1                    0.94    2.23    0.058
   7. BD (   1) N   3 - H  10        /155. RY*(   1) C   4                    0.69    1.83    0.045
   7. BD (   1) N   3 - H  10        /592. BD*(   1) C   1 - O   2            0.48    0.79    0.026
   7. BD (   1) N   3 - H  10        /593. BD*(   2) C   1 - O   2            2.16    1.03    0.061
   7. BD (   1) N   3 - H  10        /594. BD*(   1) C   1 - N   3            0.26    1.08    0.022
   7. BD (   1) N   3 - H  10        /596. BD*(   1) O   2 - O   6            0.28    0.46    0.017
   7. BD (   1) N   3 - H  10        /600. BD*(   1) C   4 - H   8            0.52    1.07    0.030
   8. BD (   1) C   4 - C   5        /121. RY*(   1) N   3                    0.41    1.59    0.033
   8. BD (   1) C   4 - C   5        /223. RY*(   1) O   6                    0.54    1.39    0.035
   8. BD (   1) C   4 - C   5        /257. RY*(   1) N   7                    0.51    1.83    0.039
   8. BD (   1) C   4 - C   5        /258. RY*(   2) N   7                    0.26    1.62    0.026
   8. BD (   1) C   4 - C   5        /594. BD*(   1) C   1 - N   3            0.68    1.04    0.034
   8. BD (   1) C   4 - C   5        /596. BD*(   1) O   2 - O   6            0.84    0.42    0.029
   8. BD (   1) C   4 - C   5        /602. BD*(   1) C   5 - O   6            0.28    1.11    0.023
   8. BD (   1) C   4 - C   5        /603. BD*(   2) C   5 - O   6            1.53    0.64    0.044
   8. BD (   1) C   4 - C   5        /606. BD*(   1) N   7 - C  12            1.87    1.00    0.055
   9. BD (   1) C   4 - H   8        /596. BD*(   1) O   2 - O   6            0.45    0.30    0.018
   9. BD (   1) C   4 - H   8        /598. BD*(   1) N   3 - H  10            1.62    0.93    0.049
   9. BD (   1) C   4 - H   8        /603. BD*(   2) C   5 - O   6            1.65    0.52    0.041
   9. BD (   1) C   4 - H   8        /604. BD*(   1) C   5 - N   7            0.38    0.99    0.025
  10. BD (   1) C   4 - H   9        /594. BD*(   1) C   1 - N   3            0.80    0.92    0.035
  10. BD (   1) C   4 - H   9        /602. BD*(   1) C   5 - O   6            2.71    0.99    0.066
  10. BD (   1) C   4 - H   9        /604. BD*(   1) C   5 - N   7            0.29    1.00    0.022
  11. BD (   1) C   5 - O   6        /155. RY*(   1) C   4                    0.42    2.13    0.038
  11. BD (   1) C   5 - O   6        /189. RY*(   1) C   5                    0.70    2.11    0.049
  11. BD (   1) C   5 - O   6        /257. RY*(   1) N   7                    0.27    2.17    0.030
  11. BD (   1) C   5 - O   6        /603. BD*(   2) C   5 - O   6            0.61    0.97    0.035
  11. BD (   1) C   5 - O   6        /605. BD*(   1) N   7 - H  11            0.77    1.40    0.041
  12. BD (   2) C   5 - O   6        /190. RY*(   2) C   5                    0.74    2.63    0.056
  12. BD (   2) C   5 - O   6        /258. RY*(   2) N   7                    0.27    1.38    0.025
  12. BD (   2) C   5 - O   6        /597. BD*(   1) N   3 - C   4            0.33    0.72    0.020
  12. BD (   2) C   5 - O   6        /603. BD*(   2) C   5 - O   6            1.06    0.39    0.029
  12. BD (   2) C   5 - O   6        /604. BD*(   1) C   5 - N   7            0.28    0.87    0.020
  13. BD (   1) C   5 - N   7        /155. RY*(   1) C   4                    0.43    1.98    0.037
  13. BD (   1) C   5 - N   7        /190. RY*(   2) C   5                    0.47    3.06    0.048
  13. BD (   1) C   5 - N   7        /359. RY*(   1) C  12                    0.33    2.01    0.033
  13. BD (   1) C   5 - N   7        /361. RY*(   3) C  12                    0.46    2.10    0.040
  13. BD (   1) C   5 - N   7        /603. BD*(   2) C   5 - O   6            0.57    0.83    0.031
  13. BD (   1) C   5 - N   7        /606. BD*(   1) N   7 - C  12            0.31    1.18    0.024
  14. BD (   1) N   7 - H  11        /191. RY*(   3) C   5                    1.29    2.11    0.066
  14. BD (   1) N   7 - H  11        /359. RY*(   1) C  12                    0.48    1.83    0.038
  14. BD (   1) N   7 - H  11        /602. BD*(   1) C   5 - O   6            2.91    1.12    0.073
  14. BD (   1) N   7 - H  11        /608. BD*(   1) C  12 - H  14            0.44    1.11    0.028
  15. BD (   1) N   7 - C  12        /189. RY*(   1) C   5                    0.64    1.85    0.044
  15. BD (   1) N   7 - C  12        /193. RY*(   5) C   5                    0.26    2.22    0.031
  15. BD (   1) N   7 - C  12        /599. BD*(   1) C   4 - C   5            1.43    1.06    0.050
  15. BD (   1) N   7 - C  12        /604. BD*(   1) C   5 - N   7            0.66    1.19    0.036
  16. BD (   1) C  12 - H  13        /604. BD*(   1) C   5 - N   7            1.49    0.93    0.048
  17. BD (   1) C  12 - H  14        /605. BD*(   1) N   7 - H  11            1.78    0.89    0.050
  18. BD (   1) C  12 - H  15        /258. RY*(   2) N   7                    0.32    1.44    0.027
  18. BD (   1) C  12 - H  15        /604. BD*(   1) C   5 - N   7            0.42    0.93    0.025
  19. BD (   1) C  16 - H  17        /592. BD*(   1) C   1 - O   2            1.63    0.58    0.041
  19. BD (   1) C  16 - H  17        /593. BD*(   2) C   1 - O   2            0.44    0.81    0.024
  19. BD (   1) C  16 - H  17        /594. BD*(   1) C   1 - N   3            0.42    0.86    0.025
  20. BD (   1) C  16 - H  18        /592. BD*(   1) C   1 - O   2            1.76    0.58    0.043
  20. BD (   1) C  16 - H  18        /594. BD*(   1) C   1 - N   3            1.19    0.86    0.042
  21. BD (   1) C  16 - H  19        /592. BD*(   1) C   1 - O   2            0.62    0.59    0.026
  21. BD (   1) C  16 - H  19        /593. BD*(   2) C   1 - O   2            2.77    0.82    0.062
  21. BD (   1) C  16 - H  19        /594. BD*(   1) C   1 - N   3            0.38    0.87    0.024
  21. BD (   1) C  16 - H  19        /596. BD*(   1) O   2 - O   6            0.35    0.25    0.014
  22. CR (   1) C   1                /124. RY*(   4) N   3                    0.29   11.77    0.073
  22. CR (   1) C   1                /446. RY*(   3) C  16                    0.29   11.39    0.073
  22. CR (   1) C   1                /592. BD*(   1) C   1 - O   2            0.31   10.30    0.077
  22. CR (   1) C   1                /597. BD*(   1) N   3 - C   4            0.47   10.52    0.089
  23. CR (   1) O   2                / 53. RY*(   1) C   1                    2.62   20.03    0.290
  24. CR (   1) N   3                / 54. RY*(   2) C   1                    0.81   16.23    0.145
  24. CR (   1) N   3                / 55. RY*(   3) C   1                    0.47   15.76    0.108
  24. CR (   1) N   3                /156. RY*(   2) C   4                    0.27   15.02    0.081
  24. CR (   1) N   3                /158. RY*(   4) C   4                    0.28   15.66    0.083
  24. CR (   1) N   3                /327. RY*(   3) H  10                    0.40   16.12    0.101
  25. CR (   1) C   4                /191. RY*(   3) C   5                    0.37   11.55    0.083
  25. CR (   1) C   4                /291. RY*(   1) H   8                    0.27   11.62    0.071
  25. CR (   1) C   4                /308. RY*(   1) H   9                    0.28   11.46    0.071
  25. CR (   1) C   4                /594. BD*(   1) C   1 - N   3            0.27   10.49    0.070
  25. CR (   1) C   4                /602. BD*(   1) C   5 - O   6            0.31   10.56    0.073
  26. CR (   1) C   5                /606. BD*(   1) N   7 - C  12            0.53   10.52    0.094
  27. CR (   1) O   6                /189. RY*(   1) C   5                    2.69   20.02    0.294
  28. CR (   1) N   7                /190. RY*(   2) C   5                    0.59   16.41    0.125
  28. CR (   1) N   7                /191. RY*(   3) C   5                    0.81   15.64    0.142
  28. CR (   1) N   7                /343. RY*(   2) H  11                    0.39   15.92    0.100
  28. CR (   1) N   7                /361. RY*(   3) C  12                    0.65   15.45    0.127
  29. CR (   1) C  12                /394. RY*(   2) H  13                    0.36   11.94    0.083
  29. CR (   1) C  12                /410. RY*(   1) H  14                    0.31   11.23    0.074
  29. CR (   1) C  12                /428. RY*(   2) H  15                    0.29   12.07    0.075
  29. CR (   1) C  12                /604. BD*(   1) C   5 - N   7            0.34   10.48    0.077
  29. CR (   1) C  12                /606. BD*(   1) N   7 - C  12            0.35   10.36    0.076
  30. CR (   1) C  16                / 55. RY*(   3) C   1                    0.29   11.55    0.074
  30. CR (   1) C  16                /478. RY*(   1) H  17                    0.34   11.39    0.079
  30. CR (   1) C  16                /495. RY*(   1) H  18                    0.31   11.48    0.075
  40. LP (   1) O   2                / 53. RY*(   1) C   1                    7.31    1.86    0.148
  40. LP (   1) O   2                / 71. RY*(  19) C   1                    0.30    3.02    0.038
  40. LP (   1) O   2                /594. BD*(   1) C   1 - N   3            0.67    1.15    0.036
  40. LP (   1) O   2                /595. BD*(   1) C   1 - C  16            0.71    1.13    0.036
  41. LP (   1) N   3                / 56. RY*(   4) C   1                    0.45    2.24    0.049
  41. LP (   1) N   3                / 58. RY*(   6) C   1                    0.58    2.46    0.059
  41. LP (   1) N   3                /124. RY*(   4) N   3                    0.52    1.84    0.048
  41. LP (   1) N   3                /157. RY*(   3) C   4                    0.28    1.98    0.036
  41. LP (   1) N   3                /158. RY*(   4) C   4                    0.33    1.70    0.037
  41. LP (   1) N   3                /326. RY*(   2) H  10                    0.33    2.32    0.043
  41. LP (   1) N   3                /592. BD*(   1) C   1 - O   2           13.59    0.37    0.100
  41. LP (   1) N   3                /593. BD*(   2) C   1 - O   2            3.51    0.61    0.068
  41. LP (   1) N   3                /594. BD*(   1) C   1 - N   3           17.33    0.65    0.157
  41. LP (   1) N   3                /597. BD*(   1) N   3 - C   4            0.61    0.59    0.029
  41. LP (   1) N   3                /599. BD*(   1) C   4 - C   5            2.38    0.60    0.057
  41. LP (   1) N   3                /601. BD*(   1) C   4 - H   9            1.62    0.66    0.050
  42. LP (   1) O   6                /189. RY*(   1) C   5                    7.66    1.87    0.152
  42. LP (   1) O   6                /205. RY*(  17) C   5                    0.26    3.60    0.039
  42. LP (   1) O   6                /599. BD*(   1) C   4 - C   5            0.84    1.08    0.038
  42. LP (   1) O   6                /604. BD*(   1) C   5 - N   7            0.75    1.21    0.039
  43. LP (   1) N   7                /192. RY*(   4) C   5                    0.50    2.39    0.051
  43. LP (   1) N   7                /196. RY*(   8) C   5                    0.39    2.12    0.043
  43. LP (   1) N   7                /261. RY*(   5) N   7                    0.28    2.02    0.036
  43. LP (   1) N   7                /344. RY*(   3) H  11                    0.26    2.07    0.034
  43. LP (   1) N   7                /360. RY*(   2) C  12                    0.59    1.55    0.045
  43. LP (   1) N   7                /599. BD*(   1) C   4 - C   5            0.46    0.59    0.024
  43. LP (   1) N   7                /602. BD*(   1) C   5 - O   6            0.47    0.71    0.027
  43. LP (   1) N   7                /603. BD*(   2) C   5 - O   6           36.47    0.24    0.120
  43. LP (   1) N   7                /604. BD*(   1) C   5 - N   7            8.21    0.72    0.111
  43. LP (   1) N   7                /605. BD*(   1) N   7 - H  11            0.27    0.67    0.020
  43. LP (   1) N   7                /606. BD*(   1) N   7 - C  12            0.32    0.60    0.021
  43. LP (   1) N   7                /607. BD*(   1) C  12 - H  13            0.92    0.71    0.038
  43. LP (   1) N   7                /609. BD*(   1) C  12 - H  15            2.00    0.70    0.055
 592. BD*(   1) C   1 - O   2        / 54. RY*(   2) C   1                    0.61    1.91    0.116
 592. BD*(   1) C   1 - O   2        / 55. RY*(   3) C   1                    0.35    1.44    0.077
 592. BD*(   1) C   1 - O   2        / 88. RY*(   2) O   2                    0.69    0.85    0.083
 592. BD*(   1) C   1 - O   2        /593. BD*(   2) C   1 - O   2           27.56    0.24    0.232
 592. BD*(   1) C   1 - O   2        /610. BD*(   1) C  16 - H  17            0.27    0.34    0.033
 592. BD*(   1) C   1 - O   2        /611. BD*(   1) C  16 - H  18            0.76    0.34    0.055
 593. BD*(   2) C   1 - O   2        / 53. RY*(   1) C   1                    0.27    0.76    0.070
 593. BD*(   2) C   1 - O   2        / 57. RY*(   5) C   1                    0.30    1.43    0.106
 593. BD*(   2) C   1 - O   2        / 59. RY*(   7) C   1                    0.29    1.87    0.120
 593. BD*(   2) C   1 - O   2        / 60. RY*(   8) C   1                    0.26    0.99    0.082
 593. BD*(   2) C   1 - O   2        / 90. RY*(   4) O   2                    0.28    1.10    0.090
 593. BD*(   2) C   1 - O   2        /123. RY*(   3) N   3                    0.30    0.95    0.087
 593. BD*(   2) C   1 - O   2        /594. BD*(   1) C   1 - N   3            0.87    0.05    0.022
 593. BD*(   2) C   1 - O   2        /595. BD*(   1) C   1 - C  16            1.58    0.03    0.030
 593. BD*(   2) C   1 - O   2        /598. BD*(   1) N   3 - H  10            1.58    0.06    0.048
 593. BD*(   2) C   1 - O   2        /610. BD*(   1) C  16 - H  17            0.76    0.10    0.045
 593. BD*(   2) C   1 - O   2        /612. BD*(   1) C  16 - H  19            0.91    0.10    0.048
 594. BD*(   1) C   1 - N   3        / 54. RY*(   2) C   1                    1.10    1.63    0.196
 594. BD*(   1) C   1 - N   3        /124. RY*(   4) N   3                    0.80    1.18    0.146
 594. BD*(   1) C   1 - N   3        /127. RY*(   7) N   3                    0.47    2.51    0.164
 594. BD*(   1) C   1 - N   3        /598. BD*(   1) N   3 - H  10            3.86    0.01    0.034
 594. BD*(   1) C   1 - N   3        /611. BD*(   1) C  16 - H  18            0.55    0.06    0.027
 594. BD*(   1) C   1 - N   3        /612. BD*(   1) C  16 - H  19            2.54    0.05    0.053
 596. BD*(   1) O   2 - O   6        / 54. RY*(   2) C   1                    0.34    2.24    0.058
 596. BD*(   1) O   2 - O   6        / 87. RY*(   1) O   2                    0.28    1.05    0.036
 596. BD*(   1) O   2 - O   6        / 90. RY*(   4) O   2                    0.36    1.67    0.052
 596. BD*(   1) O   2 - O   6        /593. BD*(   2) C   1 - O   2            0.38    0.57    0.029
 596. BD*(   1) O   2 - O   6        /594. BD*(   1) C   1 - N   3            4.33    0.62    0.101
 596. BD*(   1) O   2 - O   6        /595. BD*(   1) C   1 - C  16            2.50    0.60    0.081
 596. BD*(   1) O   2 - O   6        /599. BD*(   1) C   4 - C   5            0.52    0.57    0.035
 596. BD*(   1) O   2 - O   6        /604. BD*(   1) C   5 - N   7            0.52    0.70    0.038
 599. BD*(   1) C   4 - C   5        /594. BD*(   1) C   1 - N   3            0.52    0.05    0.020
 599. BD*(   1) C   4 - C   5        /600. BD*(   1) C   4 - H   8            0.71    0.05    0.034
 599. BD*(   1) C   4 - C   5        /602. BD*(   1) C   5 - O   6            0.36    0.13    0.036
 599. BD*(   1) C   4 - C   5        /605. BD*(   1) N   7 - H  11            0.98    0.08    0.053
 599. BD*(   1) C   4 - C   5        /606. BD*(   1) N   7 - C  12            3.27    0.01    0.035
 603. BD*(   2) C   5 - O   6        /189. RY*(   1) C   5                    0.65    1.14    0.069
 603. BD*(   2) C   5 - O   6        /190. RY*(   2) C   5                    2.55    2.24    0.193
 603. BD*(   2) C   5 - O   6        /191. RY*(   3) C   5                    0.63    1.47    0.078
 603. BD*(   2) C   5 - O   6        /196. RY*(   8) C   5                    0.43    1.88    0.073
 603. BD*(   2) C   5 - O   6        /224. RY*(   2) O   6                    0.34    0.79    0.042
 603. BD*(   2) C   5 - O   6        /226. RY*(   4) O   6                    0.40    1.40    0.062
 603. BD*(   2) C   5 - O   6        /597. BD*(   1) N   3 - C   4            1.68    0.33    0.060
 603. BD*(   2) C   5 - O   6        /599. BD*(   1) C   4 - C   5            0.53    0.35    0.033
 603. BD*(   2) C   5 - O   6        /600. BD*(   1) C   4 - H   8            0.73    0.39    0.043
 603. BD*(   2) C   5 - O   6        /602. BD*(   1) C   5 - O   6            3.45    0.48    0.101
 603. BD*(   2) C   5 - O   6        /604. BD*(   1) C   5 - N   7            0.52    0.48    0.037
 604. BD*(   1) C   5 - N   7        /190. RY*(   2) C   5                    0.81    1.76    0.207
 604. BD*(   1) C   5 - N   7        /201. RY*(  13) C   5                    0.25    2.24    0.139
 604. BD*(   1) C   5 - N   7        /261. RY*(   5) N   7                    0.72    1.30    0.178
 604. BD*(   1) C   5 - N   7        /262. RY*(   6) N   7                    0.42    1.34    0.138

 from unit  1 to unit  2
   1. BD (   1) C   1 - O   2        / 49. LP*(   6)Cu  20                    0.04    0.58    0.006
   1. BD (   1) C   1 - O   2        / 50. LP*(   7)Cu  20                    0.05    0.80    0.008
   2. BD (   2) C   1 - O   2        / 52. LP*(   9)Cu  20                    0.05    1.37    0.011
   2. BD (   2) C   1 - O   2        /532. RY*(   4)Cu  20                    0.03    1.56    0.009
   3. BD (   1) C   1 - N   3        / 49. LP*(   6)Cu  20                    0.03    0.82    0.006
   3. BD (   1) C   1 - N   3        / 50. LP*(   7)Cu  20                    0.05    1.03    0.009
   4. BD (   1) C   1 - C  16        / 49. LP*(   6)Cu  20                    0.10    0.64    0.010
   4. BD (   1) C   1 - C  16        / 50. LP*(   7)Cu  20                    0.08    0.86    0.011
   4. BD (   1) C   1 - C  16        / 51. LP*(   8)Cu  20                    0.05    0.96    0.009
   4. BD (   1) C   1 - C  16        / 52. LP*(   9)Cu  20                    0.03    1.15    0.008
   5. BD (   1) O   2 - O   6        / 49. LP*(   6)Cu  20                    2.07    0.27    0.031
   5. BD (   1) O   2 - O   6        / 50. LP*(   7)Cu  20                    0.16    0.49    0.012
   5. BD (   1) O   2 - O   6        / 52. LP*(   9)Cu  20                    0.18    0.78    0.016
   5. BD (   1) O   2 - O   6        /531. RY*(   3)Cu  20                    0.22    0.99    0.019
   5. BD (   1) O   2 - O   6        /547. RY*(  19)Cu  20                    0.05    0.90    0.009
   5. BD (   1) O   2 - O   6        /550. RY*(  22)Cu  20                    0.05    1.46    0.011
   5. BD (   1) O   2 - O   6        /559. RY*(  31)Cu  20                    0.03    1.28    0.009
   8. BD (   1) C   4 - C   5        / 49. LP*(   6)Cu  20                    0.26    0.65    0.016
   8. BD (   1) C   4 - C   5        / 51. LP*(   8)Cu  20                    0.17    0.96    0.016
   9. BD (   1) C   4 - H   8        / 49. LP*(   6)Cu  20                    0.07    0.53    0.007
   9. BD (   1) C   4 - H   8        / 50. LP*(   7)Cu  20                    0.03    0.75    0.006
  11. BD (   1) C   5 - O   6        / 49. LP*(   6)Cu  20                    0.12    0.98    0.014
  11. BD (   1) C   5 - O   6        /529. RY*(   1)Cu  20                    0.11    1.42    0.016
  11. BD (   1) C   5 - O   6        /530. RY*(   2)Cu  20                    0.16    1.78    0.021
  12. BD (   2) C   5 - O   6        / 49. LP*(   6)Cu  20                    1.43    0.41    0.031
  12. BD (   2) C   5 - O   6        / 50. LP*(   7)Cu  20                    0.13    0.62    0.011
  12. BD (   2) C   5 - O   6        / 51. LP*(   8)Cu  20                    0.03    0.72    0.006
  12. BD (   2) C   5 - O   6        / 52. LP*(   9)Cu  20                    0.05    0.91    0.008
  12. BD (   2) C   5 - O   6        /529. RY*(   1)Cu  20                    0.07    0.84    0.010
  12. BD (   2) C   5 - O   6        /531. RY*(   3)Cu  20                    0.31    1.12    0.024
  12. BD (   2) C   5 - O   6        /550. RY*(  22)Cu  20                    0.05    1.60    0.012
  12. BD (   2) C   5 - O   6        /553. RY*(  25)Cu  20                    0.03    1.54    0.009
  13. BD (   1) C   5 - N   7        / 49. LP*(   6)Cu  20                    0.17    0.84    0.015
  13. BD (   1) C   5 - N   7        / 51. LP*(   8)Cu  20                    0.14    1.15    0.016
  23. CR (   1) O   2                / 50. LP*(   7)Cu  20                    0.04   19.15    0.034
  26. CR (   1) C   5                / 49. LP*(   6)Cu  20                    0.04   10.17    0.027
  26. CR (   1) C   5                / 51. LP*(   8)Cu  20                    0.10   10.48    0.040
  27. CR (   1) O   6                / 49. LP*(   6)Cu  20                    0.09   18.89    0.054
  27. CR (   1) O   6                / 51. LP*(   8)Cu  20                    0.10   19.20    0.054
  40. LP (   1) O   2                / 49. LP*(   6)Cu  20                    0.25    0.77    0.018
  40. LP (   1) O   2                / 50. LP*(   7)Cu  20                    0.38    0.98    0.024
  40. LP (   1) O   2                / 52. LP*(   9)Cu  20                    0.03    1.27    0.008
  42. LP (   1) O   6                / 49. LP*(   6)Cu  20                    1.66    0.74    0.045
  42. LP (   1) O   6                / 50. LP*(   7)Cu  20                    0.06    0.96    0.009
  42. LP (   1) O   6                / 51. LP*(   8)Cu  20                    0.39    1.06    0.026
  42. LP (   1) O   6                /530. RY*(   2)Cu  20                    0.06    1.54    0.012
  42. LP (   1) O   6                /531. RY*(   3)Cu  20                    0.03    1.46    0.008
  43. LP (   1) N   7                / 49. LP*(   6)Cu  20                    0.15    0.25    0.009
 592. BD*(   1) C   1 - O   2        / 50. LP*(   7)Cu  20                    0.27    0.11    0.019
 593. BD*(   2) C   1 - O   2        / 52. LP*(   9)Cu  20                    0.04    0.16    0.013
 596. BD*(   1) O   2 - O   6        / 50. LP*(   7)Cu  20                    0.04    0.45    0.009
 603. BD*(   2) C   5 - O   6        / 49. LP*(   6)Cu  20                    8.71    0.01    0.025
 603. BD*(   2) C   5 - O   6        / 50. LP*(   7)Cu  20                    0.05    0.23    0.009
 603. BD*(   2) C   5 - O   6        /529. RY*(   1)Cu  20                    0.04    0.45    0.011
 604. BD*(   1) C   5 - N   7        / 52. LP*(   9)Cu  20                    0.04    0.04    0.007
 604. BD*(   1) C   5 - N   7        /531. RY*(   3)Cu  20                    0.04    0.25    0.018

 from unit  2 to unit  1
  33. CR (   3)Cu  20                /603. BD*(   2) C   5 - O   6            0.11    5.55    0.035
  37. CR (   7)Cu  20                /602. BD*(   1) C   5 - O   6            0.04    3.33    0.014
  37. CR (   7)Cu  20                /603. BD*(   2) C   5 - O   6            0.03    2.86    0.014
  47. LP (   4)Cu  20                /224. RY*(   2) O   6                    0.04    1.08    0.008
  47. LP (   4)Cu  20                /603. BD*(   2) C   5 - O   6            0.13    0.29    0.009
  48. LP (   5)Cu  20                /223. RY*(   1) O   6                    0.09    1.03    0.013
  48. LP (   5)Cu  20                /224. RY*(   2) O   6                    0.07    1.07    0.011
  48. LP (   5)Cu  20                /225. RY*(   3) O   6                    0.04    1.16    0.009
  48. LP (   5)Cu  20                /596. BD*(   1) O   2 - O   6            1.36    0.06    0.014
  48. LP (   5)Cu  20                /603. BD*(   2) C   5 - O   6            0.24    0.28    0.011
  49. LP*(   6)Cu  20                /223. RY*(   1) O   6                    0.20    0.74    0.086
  49. LP*(   6)Cu  20                /224. RY*(   2) O   6                    0.17    0.78    0.081
  49. LP*(   6)Cu  20                /292. RY*(   2) H   8                    0.04    0.86    0.040
  49. LP*(   6)Cu  20                /592. BD*(   1) C   1 - O   2            0.06    0.10    0.008
  49. LP*(   6)Cu  20                /593. BD*(   2) C   1 - O   2            0.08    0.34    0.021
  49. LP*(   6)Cu  20                /600. BD*(   1) C   4 - H   8            0.07    0.38    0.034
  49. LP*(   6)Cu  20                /602. BD*(   1) C   5 - O   6            0.22    0.46    0.058

 within unit  2
  49. LP*(   6)Cu  20                /531. RY*(   3)Cu  20                    1.07    0.71    0.198


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C5H10N2O2)
     1. BD (   1) C   1 - O   2          0.96371    -0.90147  596(g),592(g),593(g),595(g)
                                                    54(g),121(v),53(g),50(r)
                                                    49(r)
     2. BD (   2) C   1 - O   2          0.98382    -1.18988  592(g),598(v),53(g),444(v)
                                                    122(v),52(r),532(r)
     3. BD (   1) C   1 - N   3          0.98712    -1.13495  596(v),155(v),599(v),444(v)
                                                    156(v),594(g),54(g),595(g)
                                                    597(g),87(v),50(r),49(r)
     4. BD (   1) C   1 - C  16          0.94703    -0.96186  596(v),597(v),87(v),593(g)
                                                    122(v),595(g),49(r),50(r)
                                                    51(r),52(r)
     5. BD (   1) O   2 - O   6          0.92530    -0.59347  604(v),599(v),49(r),594(v)
                                                    595(v),190(v),596(g),192(v)
                                                    603(g),601(r),531(r),52(r)
                                                    50(r),550(r),547(r),559(r)
     6. BD (   1) N   3 - C   4          0.99259    -1.09899  603(v),595(v),53(v),594(g)
                                                    604(v),189(v)
     7. BD (   1) N   3 - H  10          0.99184    -1.00747  593(v),55(v),155(v),592(v)
                                                    600(v),596(r),594(g)
     8. BD (   1) C   4 - C   5          0.96378    -0.96752  606(v),603(g),596(v),594(v)
                                                    223(v),257(v),121(v),602(g)
                                                    258(v),49(r),51(r)
     9. BD (   1) C   4 - H   8          0.97575    -0.84702  603(v),598(v),596(r),604(v)
                                                    49(r),50(r)
    10. BD (   1) C   4 - H   9          0.97672    -0.84855  602(v),594(v),604(v)
    11. BD (   1) C   5 - O   6          0.99537    -1.30331  603(g),605(v),189(g),155(v)
                                                    257(v),530(r),49(r),529(r)
    12. BD (   2) C   5 - O   6          0.98294    -0.72477  49(r),603(g),190(g),597(v)
                                                    531(r),604(g),258(v),50(r)
                                                    529(r),550(r),52(r),553(r)
                                                    51(r)
    13. BD (   1) C   5 - N   7          0.98483    -1.15611  603(g),361(v),190(g),155(v)
                                                    359(v),606(g),49(r),51(r)
    14. BD (   1) N   7 - H  11          0.99124    -0.97725  602(v),191(v),359(v),608(v)
                                                    603(v)
    15. BD (   1) N   7 - C  12          0.99434    -1.04446  599(v),604(g),189(v),193(v)
    16. BD (   1) C  12 - H  13          0.98744    -0.78321  604(v)
    17. BD (   1) C  12 - H  14          0.99425    -0.78941  605(v)
    18. BD (   1) C  12 - H  15          0.98069    -0.78692  604(v),258(v)
    19. BD (   1) C  16 - H  17          0.97833    -0.79339  592(v),593(v),594(v)
    20. BD (   1) C  16 - H  18          0.98295    -0.79367  592(v),594(v)
    21. BD (   1) C  16 - H  19          0.98001    -0.80297  593(v),592(v),596(r),594(v)
    22. CR (   1) C   1                  0.99968   -10.51679  597(v),592(g),446(v),124(v)
    23. CR (   1) O   2                  0.99989   -19.25282  53(v),50(r)
    24. CR (   1) N   3                  0.99964   -14.54095  54(v),55(v),327(v),158(v)
                                                    156(v)
    25. CR (   1) C   4                  0.99955   -10.41707  191(v),602(v),594(v),308(v)
                                                    291(v)
    26. CR (   1) C   5                  0.99964   -10.49142  606(v),603(g),51(r),49(r)
    27. CR (   1) O   6                  0.99988   -19.20852  189(v),51(r),49(r)
    28. CR (   1) N   7                  0.99964   -14.50854  191(v),361(v),190(v),343(v)
    29. CR (   1) C  12                  0.99963   -10.33697  394(v),604(v),606(g),410(v)
                                                    428(v)
    30. CR (   1) C  16                  0.99957   -10.32962  478(v),495(v),55(v),593(v)
    40. LP (   1) O   2                  0.99004    -1.08656  53(v),594(v),595(v),50(r)
                                                    71(v),49(r),52(r)
    41. LP (   1) N   3                  0.66463    -0.58611  594(g),592(v),593(v),599(v)
                                                    601(v),597(g),58(v),124(g)
                                                    56(v),158(v),326(v),157(v)
    42. LP (   1) O   6                  0.98568    -1.06341  189(v),49(r),599(v),604(v)
                                                    51(r),205(v),50(r),530(r)
                                                    531(r)
    43. LP (   1) N   7                  0.71915    -0.56915  603(v),604(g),609(v),607(v)
                                                    360(v),192(v),602(v),599(v)
                                                    196(v),606(g),261(g),605(g)
                                                    344(v),49(r)
    53. RY*(   1) C   1                  0.00664     0.77748   
    54. RY*(   2) C   1                  0.00422     1.69387   
    55. RY*(   3) C   1                  0.00164     1.22324   
    56. RY*(   4) C   1                  0.00068     1.65447   
    57. RY*(   5) C   1                  0.00058     1.45399   
    58. RY*(   6) C   1                  0.00037     1.86981   
    59. RY*(   7) C   1                  0.00019     1.88744   
    60. RY*(   8) C   1                  0.00012     1.00935   
    61. RY*(   9) C   1                  0.00008     3.66296   
    62. RY*(  10) C   1                  0.00005     1.45138   
    63. RY*(  11) C   1                  0.00003     3.49514   
    64. RY*(  12) C   1                  0.00000     2.38428   
    65. RY*(  13) C   1                  0.00001     1.23709   
    66. RY*(  14) C   1                  0.00000     2.01524   
    67. RY*(  15) C   1                  0.00001     1.47895   
    68. RY*(  16) C   1                  0.00000     8.00139   
    69. RY*(  17) C   1                  0.00001     1.54590   
    70. RY*(  18) C   1                  0.00000     7.05587   
    71. RY*(  19) C   1                  0.00000     1.93036   
    72. RY*(  20) C   1                  0.00001     1.61040   
    73. RY*(  21) C   1                  0.00000     6.95537   
    74. RY*(  22) C   1                  0.00000     8.89014   
    75. RY*(  23) C   1                  0.00001     1.75981   
    76. RY*(  24) C   1                  0.00000     7.22593   
    77. RY*(  25) C   1                  0.00001     1.28760   
    78. RY*(  26) C   1                  0.00000     7.07380   
    79. RY*(  27) C   1                  0.00000     6.81713   
    80. RY*(  28) C   1                  0.00000     3.24774   
    81. RY*(  29) C   1                  0.00000     3.27437   
    82. RY*(  30) C   1                  0.00000     3.30292   
    83. RY*(  31) C   1                  0.00000     3.46174   
    84. RY*(  32) C   1                  0.00000     3.58058   
    85. RY*(  33) C   1                  0.00000     3.65921   
    86. RY*(  34) C   1                  0.00000     3.66490   
    87. RY*(   1) O   2                  0.00211     0.49862   
    88. RY*(   2) O   2                  0.00057     0.62979   
    89. RY*(   3) O   2                  0.00022     0.59004   
    90. RY*(   4) O   2                  0.00010     1.12477   
    91. RY*(   5) O   2                  0.00009     2.18791   
    92. RY*(   6) O   2                  0.00007     1.44735   
    93. RY*(   7) O   2                  0.00006     1.66167   
    94. RY*(   8) O   2                  0.00003     1.75345   
    95. RY*(   9) O   2                  0.00000     4.71015   
    96. RY*(  10) O   2                  0.00000     1.05035   
    97. RY*(  11) O   2                  0.00000     0.89401   
    98. RY*(  12) O   2                  0.00000     4.63217   
    99. RY*(  13) O   2                  0.00000     4.81997   
   100. RY*(  14) O   2                  0.00000     3.17494   
   101. RY*(  15) O   2                  0.00000    14.12161   
   102. RY*(  16) O   2                  0.00000    49.15721   
   103. RY*(  17) O   2                  0.00000     3.16657   
   104. RY*(  18) O   2                  0.00000    14.04738   
   105. RY*(  19) O   2                  0.00001     1.13007   
   106. RY*(  20) O   2                  0.00000     2.83167   
   107. RY*(  21) O   2                  0.00000    14.00590   
   108. RY*(  22) O   2                  0.00000     1.15308   
   109. RY*(  23) O   2                  0.00000     3.19741   
   110. RY*(  24) O   2                  0.00000    14.06856   
   111. RY*(  25) O   2                  0.00001     1.05609   
   112. RY*(  26) O   2                  0.00000     3.00600   
   113. RY*(  27) O   2                  0.00000    14.03524   
   114. RY*(  28) O   2                  0.00000     4.94110   
   115. RY*(  29) O   2                  0.00000     4.77403   
   116. RY*(  30) O   2                  0.00000     5.12841   
   117. RY*(  31) O   2                  0.00000     4.73313   
   118. RY*(  32) O   2                  0.00000     5.05945   
   119. RY*(  33) O   2                  0.00000     4.88900   
   120. RY*(  34) O   2                  0.00000     5.02857   
   121. RY*(   1) N   3                  0.00163     0.62481   
   122. RY*(   2) N   3                  0.00109     0.88673   
   123. RY*(   3) N   3                  0.00049     0.97539   
   124. RY*(   4) N   3                  0.00030     1.25069   
   125. RY*(   5) N   3                  0.00020     1.29717   
   126. RY*(   6) N   3                  0.00015     1.58187   
   127. RY*(   7) N   3                  0.00009     2.57479   
   128. RY*(   8) N   3                  0.00006     1.95505   
   129. RY*(   9) N   3                  0.00003     1.79385   
   130. RY*(  10) N   3                  0.00002     3.73273   
   131. RY*(  11) N   3                  0.00001     0.85936   
   132. RY*(  12) N   3                  0.00000     4.03393   
   133. RY*(  13) N   3                  0.00000     4.00812   
   134. RY*(  14) N   3                  0.00001     2.81628   
   135. RY*(  15) N   3                  0.00000     9.84007   
   136. RY*(  16) N   3                  0.00000    34.53051   
   137. RY*(  17) N   3                  0.00000     4.30993   
   138. RY*(  18) N   3                  0.00000    10.06915   
   139. RY*(  19) N   3                  0.00001     0.67483   
   140. RY*(  20) N   3                  0.00001     2.56203   
   141. RY*(  21) N   3                  0.00000    10.04376   
   142. RY*(  22) N   3                  0.00000     1.04648   
   143. RY*(  23) N   3                  0.00001     2.39566   
   144. RY*(  24) N   3                  0.00000    10.23436   
   145. RY*(  25) N   3                  0.00001     1.13472   
   146. RY*(  26) N   3                  0.00000     2.57472   
   147. RY*(  27) N   3                  0.00000     9.60583   
   148. RY*(  28) N   3                  0.00000     3.87629   
   149. RY*(  29) N   3                  0.00000     3.90847   
   150. RY*(  30) N   3                  0.00000     3.90218   
   151. RY*(  31) N   3                  0.00000     4.17605   
   152. RY*(  32) N   3                  0.00000     4.16433   
   153. RY*(  33) N   3                  0.00000     3.95884   
   154. RY*(  34) N   3                  0.00000     4.30537   
   155. RY*(   1) C   4                  0.00320     0.82362   
   156. RY*(   2) C   4                  0.00134     0.48005   
   157. RY*(   3) C   4                  0.00072     1.39288   
   158. RY*(   4) C   4                  0.00055     1.11691   
   159. RY*(   5) C   4                  0.00038     1.72787   
   160. RY*(   6) C   4                  0.00024     1.24083   
   161. RY*(   7) C   4                  0.00012     1.79808   
   162. RY*(   8) C   4                  0.00009     1.75407   
   163. RY*(   9) C   4                  0.00006     2.08643   
   164. RY*(  10) C   4                  0.00004     1.84122   
   165. RY*(  11) C   4                  0.00003     2.08652   
   166. RY*(  12) C   4                  0.00002     2.80039   
   167. RY*(  13) C   4                  0.00000     1.77897   
   168. RY*(  14) C   4                  0.00001     2.35454   
   169. RY*(  15) C   4                  0.00000     4.91538   
   170. RY*(  16) C   4                  0.00000     3.59549   
   171. RY*(  17) C   4                  0.00000     2.88026   
   172. RY*(  18) C   4                  0.00000     6.61626   
   173. RY*(  19) C   4                  0.00000     1.64634   
   174. RY*(  20) C   4                  0.00000    18.70131   
   175. RY*(  21) C   4                  0.00000     6.80907   
   176. RY*(  22) C   4                  0.00000     2.00482   
   177. RY*(  23) C   4                  0.00000     2.46322   
   178. RY*(  24) C   4                  0.00000     6.60014   
   179. RY*(  25) C   4                  0.00001     1.27864   
   180. RY*(  26) C   4                  0.00000     2.17645   
   181. RY*(  27) C   4                  0.00000     6.07379   
   182. RY*(  28) C   4                  0.00000     3.37170   
   183. RY*(  29) C   4                  0.00000     3.27579   
   184. RY*(  30) C   4                  0.00000     3.47220   
   185. RY*(  31) C   4                  0.00000     3.57047   
   186. RY*(  32) C   4                  0.00000     3.57018   
   187. RY*(  33) C   4                  0.00000     3.22793   
   188. RY*(  34) C   4                  0.00000     3.47014   
   189. RY*(   1) C   5                  0.00721     0.80824   
   190. RY*(   2) C   5                  0.00586     1.90445   
   191. RY*(   3) C   5                  0.00227     1.13420   
   192. RY*(   4) C   5                  0.00103     1.81768   
   193. RY*(   5) C   5                  0.00059     1.17707   
   194. RY*(   6) C   5                  0.00042     1.70527   
   195. RY*(   7) C   5                  0.00031     1.47373   
   196. RY*(   8) C   5                  0.00018     1.54769   
   197. RY*(   9) C   5                  0.00013     1.51998   
   198. RY*(  10) C   5                  0.00006     1.53254   
   199. RY*(  11) C   5                  0.00004     1.42689   
   200. RY*(  12) C   5                  0.00004     5.17437   
   201. RY*(  13) C   5                  0.00004     2.38389   
   202. RY*(  14) C   5                  0.00002     3.81481   
   203. RY*(  15) C   5                  0.00000     7.02296   
   204. RY*(  16) C   5                  0.00000     0.77315   
   205. RY*(  17) C   5                  0.00001     2.53442   
   206. RY*(  18) C   5                  0.00000     7.15430   
   207. RY*(  19) C   5                  0.00000     9.03581   
   208. RY*(  20) C   5                  0.00001     2.31393   
   209. RY*(  21) C   5                  0.00000     6.98620   
   210. RY*(  22) C   5                  0.00000     1.79121   
   211. RY*(  23) C   5                  0.00001     1.04773   
   212. RY*(  24) C   5                  0.00000     7.11889   
   213. RY*(  25) C   5                  0.00000     2.31035   
   214. RY*(  26) C   5                  0.00000     5.14264   
   215. RY*(  27) C   5                  0.00000     6.86888   
   216. RY*(  28) C   5                  0.00000     3.25690   
   217. RY*(  29) C   5                  0.00000     3.38088   
   218. RY*(  30) C   5                  0.00000     3.31524   
   219. RY*(  31) C   5                  0.00000     3.70220   
   220. RY*(  32) C   5                  0.00000     3.71991   
   221. RY*(  33) C   5                  0.00000     3.76063   
   222. RY*(  34) C   5                  0.00000     3.49781   
   223. RY*(   1) O   6                  0.00190     0.42572   
   224. RY*(   2) O   6                  0.00130     0.46314   
   225. RY*(   3) O   6                  0.00027     0.55126   
   226. RY*(   4) O   6                  0.00012     1.07064   
   227. RY*(   5) O   6                  0.00009     1.24827   
   228. RY*(   6) O   6                  0.00007     1.79763   
   229. RY*(   7) O   6                  0.00005     2.09082   
   230. RY*(   8) O   6                  0.00005     1.61570   
   231. RY*(   9) O   6                  0.00006     1.15739   
   232. RY*(  10) O   6                  0.00003     2.79079   
   233. RY*(  11) O   6                  0.00001     1.36893   
   234. RY*(  12) O   6                  0.00000     4.55668   
   235. RY*(  13) O   6                  0.00000    49.39100   
   236. RY*(  14) O   6                  0.00000     3.31312   
   237. RY*(  15) O   6                  0.00000    14.09315   
   238. RY*(  16) O   6                  0.00000     1.45497   
   239. RY*(  17) O   6                  0.00000     3.32975   
   240. RY*(  18) O   6                  0.00000    14.03695   
   241. RY*(  19) O   6                  0.00000     3.97975   
   242. RY*(  20) O   6                  0.00000     2.54995   
   243. RY*(  21) O   6                  0.00000    13.86083   
   244. RY*(  22) O   6                  0.00001     0.93223   
   245. RY*(  23) O   6                  0.00001     3.29305   
   246. RY*(  24) O   6                  0.00000    14.04571   
   247. RY*(  25) O   6                  0.00000     4.95090   
   248. RY*(  26) O   6                  0.00000     3.30353   
   249. RY*(  27) O   6                  0.00000    14.05878   
   250. RY*(  28) O   6                  0.00000     5.05567   
   251. RY*(  29) O   6                  0.00000     4.86660   
   252. RY*(  30) O   6                  0.00000     5.20991   
   253. RY*(  31) O   6                  0.00000     4.73229   
   254. RY*(  32) O   6                  0.00000     5.02961   
   255. RY*(  33) O   6                  0.00000     4.93773   
   256. RY*(  34) O   6                  0.00000     4.83400   
   257. RY*(   1) N   7                  0.00128     0.86601   
   258. RY*(   2) N   7                  0.00124     0.65047   
   259. RY*(   3) N   7                  0.00031     2.41821   
   260. RY*(   4) N   7                  0.00028     1.12021   
   261. RY*(   5) N   7                  0.00018     1.44627   
   262. RY*(   6) N   7                  0.00013     1.48276   
   263. RY*(   7) N   7                  0.00008     2.27104   
   264. RY*(   8) N   7                  0.00004     2.12867   
   265. RY*(   9) N   7                  0.00003     3.09642   
   266. RY*(  10) N   7                  0.00002     2.37760   
   267. RY*(  11) N   7                  0.00001     0.81352   
   268. RY*(  12) N   7                  0.00000     3.99373   
   269. RY*(  13) N   7                  0.00000     4.28488   
   270. RY*(  14) N   7                  0.00000     2.48459   
   271. RY*(  15) N   7                  0.00000     9.26490   
   272. RY*(  16) N   7                  0.00000    34.76669   
   273. RY*(  17) N   7                  0.00000     2.35176   
   274. RY*(  18) N   7                  0.00000     9.71912   
   275. RY*(  19) N   7                  0.00000     0.62854   
   276. RY*(  20) N   7                  0.00000     2.74967   
   277. RY*(  21) N   7                  0.00000     9.63921   
   278. RY*(  22) N   7                  0.00000     4.00260   
   279. RY*(  23) N   7                  0.00000     1.33805   
   280. RY*(  24) N   7                  0.00000    10.02857   
   281. RY*(  25) N   7                  0.00000     1.04419   
   282. RY*(  26) N   7                  0.00000     2.81685   
   283. RY*(  27) N   7                  0.00000     9.70897   
   284. RY*(  28) N   7                  0.00000     3.69892   
   285. RY*(  29) N   7                  0.00000     4.03020   
   286. RY*(  30) N   7                  0.00000     3.93806   
   287. RY*(  31) N   7                  0.00000     4.12049   
   288. RY*(  32) N   7                  0.00000     4.06900   
   289. RY*(  33) N   7                  0.00000     4.19609   
   290. RY*(  34) N   7                  0.00000     3.77592   
   291. RY*(   1) H   8                  0.00056     1.20126   
   292. RY*(   2) H   8                  0.00022     0.53754   
   293. RY*(   3) H   8                  0.00016     0.79560   
   294. RY*(   4) H   8                  0.00008     1.80323   
   295. RY*(   5) H   8                  0.00005     2.04145   
   296. RY*(   6) H   8                  0.00004     1.85103   
   297. RY*(   7) H   8                  0.00001     1.10819   
   298. RY*(   8) H   8                  0.00000     1.32969   
   299. RY*(   9) H   8                  0.00000     8.21302   
   300. RY*(  10) H   8                  0.00000     8.13887   
   301. RY*(  11) H   8                  0.00001     3.25661   
   302. RY*(  12) H   8                  0.00000     8.14996   
   303. RY*(  13) H   8                  0.00001     3.45016   
   304. RY*(  14) H   8                  0.00001     3.43257   
   305. RY*(  15) H   8                  0.00000     3.75382   
   306. RY*(  16) H   8                  0.00000     3.62619   
   307. RY*(  17) H   8                  0.00000     3.57304   
   308. RY*(   1) H   9                  0.00028     1.04391   
   309. RY*(   2) H   9                  0.00015     0.61643   
   310. RY*(   3) H   9                  0.00011     0.69192   
   311. RY*(   4) H   9                  0.00008     1.86822   
   312. RY*(   5) H   9                  0.00005     2.79362   
   313. RY*(   6) H   9                  0.00003     2.25966   
   314. RY*(   7) H   9                  0.00001     0.96602   
   315. RY*(   8) H   9                  0.00001     3.35330   
   316. RY*(   9) H   9                  0.00000     8.03285   
   317. RY*(  10) H   9                  0.00001     1.15396   
   318. RY*(  11) H   9                  0.00000     7.80188   
   319. RY*(  12) H   9                  0.00000     7.42395   
   320. RY*(  13) H   9                  0.00000     3.66543   
   321. RY*(  14) H   9                  0.00000     3.27174   
   322. RY*(  15) H   9                  0.00000     3.75323   
   323. RY*(  16) H   9                  0.00000     3.73544   
   324. RY*(  17) H   9                  0.00000     3.37675   
   325. RY*(   1) H  10                  0.00040     0.78449   
   326. RY*(   2) H  10                  0.00024     1.73584   
   327. RY*(   3) H  10                  0.00022     1.58164   
   328. RY*(   4) H  10                  0.00014     0.84444   
   329. RY*(   5) H  10                  0.00005     0.97660   
   330. RY*(   6) H  10                  0.00002     2.47171   
   331. RY*(   7) H  10                  0.00002     2.79710   
   332. RY*(   8) H  10                  0.00000     8.02455   
   333. RY*(   9) H  10                  0.00001     1.55417   
   334. RY*(  10) H  10                  0.00000     1.58131   
   335. RY*(  11) H  10                  0.00000     8.42854   
   336. RY*(  12) H  10                  0.00000     7.82629   
   337. RY*(  13) H  10                  0.00000     3.60760   
   338. RY*(  14) H  10                  0.00000     3.23263   
   339. RY*(  15) H  10                  0.00000     3.68281   
   340. RY*(  16) H  10                  0.00000     3.74132   
   341. RY*(  17) H  10                  0.00000     3.34787   
   342. RY*(   1) H  11                  0.00035     0.85462   
   343. RY*(   2) H  11                  0.00023     1.41079   
   344. RY*(   3) H  11                  0.00023     1.49744   
   345. RY*(   4) H  11                  0.00011     1.20992   
   346. RY*(   5) H  11                  0.00005     1.33032   
   347. RY*(   6) H  11                  0.00005     1.07793   
   348. RY*(   7) H  11                  0.00002     3.58558   
   349. RY*(   8) H  11                  0.00001     1.88985   
   350. RY*(   9) H  11                  0.00000     8.15223   
   351. RY*(  10) H  11                  0.00000     7.78033   
   352. RY*(  11) H  11                  0.00000     1.61437   
   353. RY*(  12) H  11                  0.00000     8.17007   
   354. RY*(  13) H  11                  0.00000     3.43668   
   355. RY*(  14) H  11                  0.00000     3.48986   
   356. RY*(  15) H  11                  0.00000     3.79971   
   357. RY*(  16) H  11                  0.00000     3.58941   
   358. RY*(  17) H  11                  0.00000     3.60140   
   359. RY*(   1) C  12                  0.00119     0.85352   
   360. RY*(   2) C  12                  0.00075     0.97672   
   361. RY*(   3) C  12                  0.00060     0.94149   
   362. RY*(   4) C  12                  0.00007     1.45614   
   363. RY*(   5) C  12                  0.00005     1.31635   
   364. RY*(   6) C  12                  0.00000     1.23672   
   365. RY*(   7) C  12                  0.00001     0.41263   
   366. RY*(   8) C  12                  0.00001     1.72092   
   367. RY*(   9) C  12                  0.00000     1.39825   
   368. RY*(  10) C  12                  0.00001     1.75583   
   369. RY*(  11) C  12                  0.00000     1.82802   
   370. RY*(  12) C  12                  0.00000     1.43557   
   371. RY*(  13) C  12                  0.00000     0.66830   
   372. RY*(  14) C  12                  0.00000     2.18150   
   373. RY*(  15) C  12                  0.00000     6.07753   
   374. RY*(  16) C  12                  0.00000     1.62175   
   375. RY*(  17) C  12                  0.00000     2.35311   
   376. RY*(  18) C  12                  0.00000     6.29946   
   377. RY*(  19) C  12                  0.00000    22.44364   
   378. RY*(  20) C  12                  0.00000     2.32520   
   379. RY*(  21) C  12                  0.00000     6.43297   
   380. RY*(  22) C  12                  0.00001     1.27116   
   381. RY*(  23) C  12                  0.00000     2.28093   
   382. RY*(  24) C  12                  0.00000     6.19318   
   383. RY*(  25) C  12                  0.00001     1.36506   
   384. RY*(  26) C  12                  0.00000     2.09389   
   385. RY*(  27) C  12                  0.00000     5.82858   
   386. RY*(  28) C  12                  0.00000     3.65010   
   387. RY*(  29) C  12                  0.00000     3.51874   
   388. RY*(  30) C  12                  0.00000     3.64700   
   389. RY*(  31) C  12                  0.00000     3.68408   
   390. RY*(  32) C  12                  0.00000     3.63182   
   391. RY*(  33) C  12                  0.00000     3.57391   
   392. RY*(  34) C  12                  0.00000     3.53151   
   393. RY*(   1) H  13                  0.00017     0.80299   
   394. RY*(   2) H  13                  0.00012     1.60695   
   395. RY*(   3) H  13                  0.00005     0.83504   
   396. RY*(   4) H  13                  0.00006     2.47887   
   397. RY*(   5) H  13                  0.00001     1.91475   
   398. RY*(   6) H  13                  0.00000     7.06981   
   399. RY*(   7) H  13                  0.00001     0.80504   
   400. RY*(   8) H  13                  0.00000     3.37700   
   401. RY*(   9) H  13                  0.00000     7.77595   
   402. RY*(  10) H  13                  0.00000     0.99542   
   403. RY*(  11) H  13                  0.00000     3.21756   
   404. RY*(  12) H  13                  0.00000     6.77045   
   405. RY*(  13) H  13                  0.00000     3.78212   
   406. RY*(  14) H  13                  0.00000     3.37999   
   407. RY*(  15) H  13                  0.00000     4.05178   
   408. RY*(  16) H  13                  0.00000     3.76225   
   409. RY*(  17) H  13                  0.00000     3.48458   
   410. RY*(   1) H  14                  0.00031     0.89057   
   411. RY*(   2) H  14                  0.00011     1.39783   
   412. RY*(   3) H  14                  0.00008     1.84610   
   413. RY*(   4) H  14                  0.00006     1.62982   
   414. RY*(   5) H  14                  0.00005     1.85249   
   415. RY*(   6) H  14                  0.00002     1.22090   
   416. RY*(   7) H  14                  0.00002     1.74877   
   417. RY*(   8) H  14                  0.00000     2.47006   
   418. RY*(   9) H  14                  0.00000     7.94412   
   419. RY*(  10) H  14                  0.00000     7.77408   
   420. RY*(  11) H  14                  0.00000     1.50942   
   421. RY*(  12) H  14                  0.00000     7.96306   
   422. RY*(  13) H  14                  0.00000     3.52667   
   423. RY*(  14) H  14                  0.00000     3.62875   
   424. RY*(  15) H  14                  0.00000     3.92053   
   425. RY*(  16) H  14                  0.00000     3.59390   
   426. RY*(  17) H  14                  0.00000     3.78675   
   427. RY*(   1) H  15                  0.00019     0.84139   
   428. RY*(   2) H  15                  0.00012     1.73185   
   429. RY*(   3) H  15                  0.00009     1.88367   
   430. RY*(   4) H  15                  0.00004     0.91378   
   431. RY*(   5) H  15                  0.00000     3.24091   
   432. RY*(   6) H  15                  0.00000     7.43443   
   433. RY*(   7) H  15                  0.00001     0.82489   
   434. RY*(   8) H  15                  0.00001     2.73622   
   435. RY*(   9) H  15                  0.00000     6.43561   
   436. RY*(  10) H  15                  0.00001     1.08511   
   437. RY*(  11) H  15                  0.00000     3.39603   
   438. RY*(  12) H  15                  0.00000     7.40715   
   439. RY*(  13) H  15                  0.00000     3.47997   
   440. RY*(  14) H  15                  0.00000     3.82120   
   441. RY*(  15) H  15                  0.00000     3.64536   
   442. RY*(  16) H  15                  0.00000     3.49476   
   443. RY*(  17) H  15                  0.00000     3.73764   
   444. RY*(   1) C  16                  0.00099     0.88798   
   445. RY*(   2) C  16                  0.00043     0.97222   
   446. RY*(   3) C  16                  0.00026     0.87229   
   447. RY*(   4) C  16                  0.00016     1.23405   
   448. RY*(   5) C  16                  0.00008     1.39910   
   449. RY*(   6) C  16                  0.00006     1.28287   
   450. RY*(   7) C  16                  0.00000     0.53672   
   451. RY*(   8) C  16                  0.00001     0.72437   
   452. RY*(   9) C  16                  0.00000     2.48062   
   453. RY*(  10) C  16                  0.00000    22.77140   
   454. RY*(  11) C  16                  0.00000     0.66541   
   455. RY*(  12) C  16                  0.00000     2.55699   
   456. RY*(  13) C  16                  0.00001     0.94071   
   457. RY*(  14) C  16                  0.00000     1.74270   
   458. RY*(  15) C  16                  0.00000     6.46610   
   459. RY*(  16) C  16                  0.00001     0.78563   
   460. RY*(  17) C  16                  0.00000     1.97448   
   461. RY*(  18) C  16                  0.00000     6.71657   
   462. RY*(  19) C  16                  0.00000     0.50526   
   463. RY*(  20) C  16                  0.00000     2.13693   
   464. RY*(  21) C  16                  0.00000     6.88342   
   465. RY*(  22) C  16                  0.00001     2.37888   
   466. RY*(  23) C  16                  0.00001     2.06617   
   467. RY*(  24) C  16                  0.00000     6.88705   
   468. RY*(  25) C  16                  0.00001     0.93119   
   469. RY*(  26) C  16                  0.00000     1.59007   
   470. RY*(  27) C  16                  0.00000     6.36706   
   471. RY*(  28) C  16                  0.00000     3.59253   
   472. RY*(  29) C  16                  0.00000     3.52726   
   473. RY*(  30) C  16                  0.00000     3.60423   
   474. RY*(  31) C  16                  0.00000     3.62425   
   475. RY*(  32) C  16                  0.00000     3.55343   
   476. RY*(  33) C  16                  0.00000     3.55452   
   477. RY*(  34) C  16                  0.00000     3.53833   
   478. RY*(   1) H  17                  0.00020     1.05595   
   479. RY*(   2) H  17                  0.00012     1.67605   
   480. RY*(   3) H  17                  0.00005     2.80435   
   481. RY*(   4) H  17                  0.00005     1.01890   
   482. RY*(   5) H  17                  0.00003     0.91517   
   483. RY*(   6) H  17                  0.00003     2.64580   
   484. RY*(   7) H  17                  0.00000     0.84868   
   485. RY*(   8) H  17                  0.00000     1.41458   
   486. RY*(   9) H  17                  0.00000     6.82808   
   487. RY*(  10) H  17                  0.00001     2.66775   
   488. RY*(  11) H  17                  0.00000     8.18300   
   489. RY*(  12) H  17                  0.00000     7.96673   
   490. RY*(  13) H  17                  0.00000     3.60858   
   491. RY*(  14) H  17                  0.00000     3.63151   
   492. RY*(  15) H  17                  0.00000     3.59250   
   493. RY*(  16) H  17                  0.00000     3.55972   
   494. RY*(  17) H  17                  0.00000     3.60974   
   495. RY*(   1) H  18                  0.00026     1.14993   
   496. RY*(   2) H  18                  0.00013     1.26718   
   497. RY*(   3) H  18                  0.00008     1.19935   
   498. RY*(   4) H  18                  0.00006     2.55129   
   499. RY*(   5) H  18                  0.00003     1.54171   
   500. RY*(   6) H  18                  0.00002     2.65575   
   501. RY*(   7) H  18                  0.00000     0.92469   
   502. RY*(   8) H  18                  0.00000     1.74859   
   503. RY*(   9) H  18                  0.00000     8.07851   
   504. RY*(  10) H  18                  0.00001     1.81604   
   505. RY*(  11) H  18                  0.00000     7.32724   
   506. RY*(  12) H  18                  0.00000     7.79853   
   507. RY*(  13) H  18                  0.00000     3.54245   
   508. RY*(  14) H  18                  0.00000     3.46647   
   509. RY*(  15) H  18                  0.00000     3.66509   
   510. RY*(  16) H  18                  0.00000     3.54304   
   511. RY*(  17) H  18                  0.00000     3.71710   
   512. RY*(   1) H  19                  0.00023     0.90280   
   513. RY*(   2) H  19                  0.00011     1.40450   
   514. RY*(   3) H  19                  0.00005     1.12741   
   515. RY*(   4) H  19                  0.00006     2.62156   
   516. RY*(   5) H  19                  0.00003     1.33492   
   517. RY*(   6) H  19                  0.00003     2.73251   
   518. RY*(   7) H  19                  0.00001     0.92112   
   519. RY*(   8) H  19                  0.00001     2.96935   
   520. RY*(   9) H  19                  0.00000     8.31323   
   521. RY*(  10) H  19                  0.00000     7.35992   
   522. RY*(  11) H  19                  0.00000     0.87839   
   523. RY*(  12) H  19                  0.00000     7.38298   
   524. RY*(  13) H  19                  0.00000     3.67028   
   525. RY*(  14) H  19                  0.00000     3.29171   
   526. RY*(  15) H  19                  0.00000     3.88481   
   527. RY*(  16) H  19                  0.00000     3.79854   
   528. RY*(  17) H  19                  0.00000     3.46505   
   592. BD*(   1) C   1 - O   2          0.13400    -0.21598  593(g),611(v),88(g),54(g)
                                                    55(g),50(r),610(v),49(r)
   593. BD*(   2) C   1 - O   2          0.06030     0.02133   
   594. BD*(   1) C   1 - N   3          0.07004     0.06806   
   595. BD*(   1) C   1 - C  16          0.01389     0.04730   
   596. BD*(   1) O   2 - O   6          0.34935    -0.54962  594(v),595(v),599(v),604(v)
                                                    90(g),54(v),593(g),87(g)
                                                    50(r)
   597. BD*(   1) N   3 - C   4          0.01151    -0.00098   
   598. BD*(   1) N   3 - H  10          0.00692     0.08255   
   599. BD*(   1) C   4 - C   5          0.03717     0.01734   
   600. BD*(   1) C   4 - H   8          0.00730     0.06330   
   601. BD*(   1) C   4 - H   9          0.00586     0.07488   
   602. BD*(   1) C   5 - O   6          0.01841     0.14568   
   603. BD*(   2) C   5 - O   6          0.23704    -0.33103  49(r),602(g),190(g),597(v)
                                                    600(v),189(g),191(g),599(g)
                                                    604(g),196(g),226(g),224(g)
                                                    50(r),529(r)
   604. BD*(   1) C   5 - N   7          0.04697     0.14765   
   605. BD*(   1) N   7 - H  11          0.00779     0.09808   
   606. BD*(   1) N   7 - C  12          0.00520     0.02757   
   607. BD*(   1) C  12 - H  13          0.00309     0.13957   
   608. BD*(   1) C  12 - H  14          0.00204     0.13259   
   609. BD*(   1) C  12 - H  15          0.00356     0.13012   
   610. BD*(   1) C  16 - H  17          0.00228     0.12565   
   611. BD*(   1) C  16 - H  18          0.00185     0.12575   
   612. BD*(   1) C  16 - H  19          0.00146     0.11736   
       -------------------------------
              Total Lewis   32.91667  ( 96.7866%)
        Valence non-Lewis    1.02602  (  3.0169%)
        Rydberg non-Lewis    0.06685  (  0.1966%)
       -------------------------------
            Total unit  1   34.00954  (100.0000%)
           Charge unit  1    0.99046

 Molecular unit  2  (Cu)
    31. CR (   1)Cu  20                  1.00000  -322.67167   
    32. CR (   2)Cu  20                  1.00000   -38.46882  603(r)
    33. CR (   3)Cu  20                  0.99992    -5.88199  603(r),596(r)
    34. CR (   4)Cu  20                  1.00000   -34.25550   
    35. CR (   5)Cu  20                  1.00000    -3.19093   
    36. CR (   6)Cu  20                  1.00000   -34.25466   
    37. CR (   7)Cu  20                  0.99992    -3.18902  603(r),602(r)
    38. CR (   8)Cu  20                  1.00000   -34.25526   
    39. CR (   9)Cu  20                  0.99998    -3.19060   
    44. LP (   1)Cu  20                  0.99995    -0.62029   
    45. LP (   2)Cu  20                  0.99988    -0.62032   
    46. LP (   3)Cu  20                  0.99985    -0.61932   
    47. LP (   4)Cu  20                  0.99917    -0.61977  603(r),224(r)
    48. LP (   5)Cu  20                  0.95542    -0.60848  596(r),603(r),223(r),224(r)
                                                    225(r)
    49. LP*(   6)Cu  20                  0.03085    -0.31900   
    50. LP*(   7)Cu  20                  0.00269    -0.10185   
    51. LP*(   8)Cu  20                  0.00126    -0.00647   
    52. LP*(   9)Cu  20                  0.00055     0.18484   
   529. RY*(   1)Cu  20                  0.00037     0.11418   
   530. RY*(   2)Cu  20                  0.00026     0.47335   
   531. RY*(   3)Cu  20                  0.00018     0.39520   
   532. RY*(   4)Cu  20                  0.00007     0.36841   
   533. RY*(   5)Cu  20                  0.00005     0.40244   
   534. RY*(   6)Cu  20                  0.00002     0.36432   
   535. RY*(   7)Cu  20                  0.00000    13.41763   
   536. RY*(   8)Cu  20                  0.00000    38.48050   
   537. RY*(   9)Cu  20                  0.00000   575.24814   
   538. RY*(  10)Cu  20                  0.00000   553.27158   
   539. RY*(  11)Cu  20                  0.00000     2.43243   
   540. RY*(  12)Cu  20                  0.00000    13.43581   
   541. RY*(  13)Cu  20                  0.00000    38.48013   
   542. RY*(  14)Cu  20                  0.00000     5.80032   
   543. RY*(  15)Cu  20                  0.00000    62.70966   
   544. RY*(  16)Cu  20                  0.00000     1.94633   
   545. RY*(  17)Cu  20                  0.00000    13.39139   
   546. RY*(  18)Cu  20                  0.00000    38.48089   
   547. RY*(  19)Cu  20                  0.00000     0.31127   
   548. RY*(  20)Cu  20                  0.00000     2.36086   
   549. RY*(  21)Cu  20                  0.00000     6.30187   
   550. RY*(  22)Cu  20                  0.00001     0.87092   
   551. RY*(  23)Cu  20                  0.00000     2.23078   
   552. RY*(  24)Cu  20                  0.00000     6.30763   
   553. RY*(  25)Cu  20                  0.00000     0.81165   
   554. RY*(  26)Cu  20                  0.00000     2.35655   
   555. RY*(  27)Cu  20                  0.00000     6.29795   
   556. RY*(  28)Cu  20                  0.00000     1.99642   
   557. RY*(  29)Cu  20                  0.00000     2.47245   
   558. RY*(  30)Cu  20                  0.00000     6.29709   
   559. RY*(  31)Cu  20                  0.00000     0.68921   
   560. RY*(  32)Cu  20                  0.00000     2.29061   
   561. RY*(  33)Cu  20                  0.00000     6.30650   
   562. RY*(  34)Cu  20                  0.00000     1.36355   
   563. RY*(  35)Cu  20                  0.00000     4.32099   
   564. RY*(  36)Cu  20                  0.00000    13.38699   
   565. RY*(  37)Cu  20                  0.00000     1.24956   
   566. RY*(  38)Cu  20                  0.00000     4.31742   
   567. RY*(  39)Cu  20                  0.00000    13.38719   
   568. RY*(  40)Cu  20                  0.00000     1.45271   
   569. RY*(  41)Cu  20                  0.00000     4.34268   
   570. RY*(  42)Cu  20                  0.00000    13.39139   
   571. RY*(  43)Cu  20                  0.00000     1.48583   
   572. RY*(  44)Cu  20                  0.00000     4.32030   
   573. RY*(  45)Cu  20                  0.00000    13.38908   
   574. RY*(  46)Cu  20                  0.00000     1.34420   
   575. RY*(  47)Cu  20                  0.00000     4.33810   
   576. RY*(  48)Cu  20                  0.00000    13.39073   
   577. RY*(  49)Cu  20                  0.00000     1.31643   
   578. RY*(  50)Cu  20                  0.00000     4.36408   
   579. RY*(  51)Cu  20                  0.00000    13.39746   
   580. RY*(  52)Cu  20                  0.00000     1.42758   
   581. RY*(  53)Cu  20                  0.00000     4.36141   
   582. RY*(  54)Cu  20                  0.00000    13.39537   
   583. RY*(  55)Cu  20                  0.00000     5.78216   
   584. RY*(  56)Cu  20                  0.00000     5.77756   
   585. RY*(  57)Cu  20                  0.00000     5.78867   
   586. RY*(  58)Cu  20                  0.00000     5.78595   
   587. RY*(  59)Cu  20                  0.00000     5.77700   
   588. RY*(  60)Cu  20                  0.00000     5.78349   
   589. RY*(  61)Cu  20                  0.00000     5.78902   
   590. RY*(  62)Cu  20                  0.00000     5.78602   
   591. RY*(  63)Cu  20                  0.00000     5.78268   
       -------------------------------
              Total Lewis   13.95408  ( 99.7405%)
        Valence non-Lewis    0.03535  (  0.2526%)
        Rydberg non-Lewis    0.00097  (  0.0069%)
       -------------------------------
            Total unit  2   13.99039  (100.0000%)
           Charge unit  2    0.50961
 Sorting of NBOs:                   31   32   34   38   36   23   27   24   28   22
 Sorting of NBOs:                   26   25   29   30   33   35   39   37   11    2
 Sorting of NBOs:                   13    3    6   40   42   15    7   14    8    4
 Sorting of NBOs:                    1   10    9   21   20   19   17   18   16   12
 Sorting of NBOs:                   45   44   47   46   48    5   41   43  596  603
 Sorting of NBOs:                   49  592   50   51  597  599  593  606  595  600
 Sorting of NBOs:                  594  601  598  605  529  612  610  611  609  608
 Sorting of NBOs:                  607  602  604   52  547  534  532  531  533  365
 Sorting of NBOs:                  223  224  530  156   87  462  450  292  225   89
 Sorting of NBOs:                  309  121  275   88  258  454  371  139  559  310
 Sorting of NBOs:                  451  204   53  325  459  293  393  399  189  553
 Sorting of NBOs:                  267  155  433  395  427  328  484  359  342  131
 Sorting of NBOs:                  257  550  446  522  122  444  410   97  512  430
 Sorting of NBOs:                  482  518  501  468  244  456  361  314  445  123
 Sorting of NBOs:                  329  360  402   60  481  308  281  142  211   96
 Sorting of NBOs:                  478  111  226  347  436  297  158  260   90  514
 Sorting of NBOs:                  105  191  145  495  108  317  231  193  497  291
 Sorting of NBOs:                  345  415   55  447  364   65  160  227  565  124
 Sorting of NBOs:                  496  380  179  449   77  125  363  577  298  346
 Sorting of NBOs:                  516  279  574  562  383  233  157  411  367  448
 Sorting of NBOs:                  513  343  485  199  580  370  261   92   62  568
 Sorting of NBOs:                   57  238  362  195   67  262  571  344  420  197
 Sorting of NBOs:                  198  499   69  196  333  334  327  126  469  394
 Sorting of NBOs:                   72  352  230  374  413  173   56   93  479   54
 Sorting of NBOs:                  194  366  159  428  326  457  502  416   94  162
 Sorting of NBOs:                  368   75  167  210  129  228  161  294  504  192
 Sorting of NBOs:                  369  164  412  296  414  311   58  429   59  349
 Sorting of NBOs:                  190  397   71  544  128  460  556  176   66  295
 Sorting of NBOs:                  466  163  165  229  384  264  463  180  372   91
 Sorting of NBOs:                  551  313  263  381  560  213  208  378  273  375
 Sorting of NBOs:                  168  554  548  266  465  201   64  143  259  539
 Sorting of NBOs:                  177  417  330  557  396  452  270  205  242  498
 Sorting of NBOs:                  455  140  146  127  515  483  500  487  517  434
 Sorting of NBOs:                  276  232  312  331  166  480  134  282  106  171
 Sorting of NBOs:                  519  112  265  103  100  109  403  187  338  431
 Sorting of NBOs:                   80  301  216  321   81  183  525  245   82  248
 Sorting of NBOs:                  236  218  239  341  315  182  324  400  406  217
 Sorting of NBOs:                  437  304  354  303   83  528  508  188  184  439
 Sorting of NBOs:                  409  355  442   63  222  387  422  472  392  477
 Sorting of NBOs:                  507  510  475  476  493  186  185  307  391   84
 Sorting of NBOs:                  348  357  492  471  425  170  358  473  337  490
 Sorting of NBOs:                  494  474  306  423  491  390  441  388  386   85
 Sorting of NBOs:                   61   86  509  320  524  339  389  284  219  511
 Sorting of NBOs:                  220  130  323  443  340  322  305  221  408  290
 Sorting of NBOs:                  405  426  527  356  202  440  148  526  150  149
 Sorting of NBOs:                  424  286  153  241  268  278  133  285  132  407
 Sorting of NBOs:                  288  287  152  151  289  269  154  137  566  572
 Sorting of NBOs:                  563  575  569  581  578  234   98   95  253  117
 Sorting of NBOs:                  115   99  256  251  119  169  255  114  247  120
 Sorting of NBOs:                  254  250  118  116  214  200  252  587  584  583
 Sorting of NBOs:                  591  588  586  590  585  589  542  385  181  373
 Sorting of NBOs:                  382  558  555  376  549  561  552  470  379  435
 Sorting of NBOs:                  458  178  172  461  404  175   79  486  215  464
 Sorting of NBOs:                  467   73  209  203   70  398   78  212  206   76
 Sorting of NBOs:                  505  521  523  438  319  432  419  401  351  506
 Sorting of NBOs:                  318  336  418  421  489   68  332  316  503  300
 Sorting of NBOs:                  302  350  353  488  299  520  335   74  207  271
 Sorting of NBOs:                  147  277  283  274  135  280  141  138  144  564
 Sorting of NBOs:                  567  573  576  545  570  582  579  535  540  243
 Sorting of NBOs:                  107  113  240  246  104  249  110  237  101  174
 Sorting of NBOs:                  377  453  136  272  541  536  546  102  235  543
 Sorting of NBOs:                  538  537
 Reordering of NBOs for storage:    31   32   34   38   36   23   27   24   28   22
 Reordering of NBOs for storage:    26   25   29   30   33   35   39   37   11    2
 Reordering of NBOs for storage:    13    3    6   40   42   15    7   14    8    4
 Reordering of NBOs for storage:     1   10    9   21   20   19   17   18   16   12
 Reordering of NBOs for storage:    45   44   47   46   48    5   41   43  596  603
 Reordering of NBOs for storage:    49  592   50   51  597  599  593  606  595  600
 Reordering of NBOs for storage:   594  601  598  605  612  610  611  609  608  607
 Reordering of NBOs for storage:   602  604   52  529  547  534  532  531  533  365
 Reordering of NBOs for storage:   223  224  530  156   87  462  450  292  225   89
 Reordering of NBOs for storage:   309  121  275   88  258  454  371  139  559  310
 Reordering of NBOs for storage:   451  204   53  325  459  293  393  399  189  553
 Reordering of NBOs for storage:   267  155  433  395  427  328  484  359  342  131
 Reordering of NBOs for storage:   257  550  446  522  122  444  410   97  512  430
 Reordering of NBOs for storage:   482  518  501  468  244  456  361  314  445  123
 Reordering of NBOs for storage:   329  360  402   60  481  308  281  142  211   96
 Reordering of NBOs for storage:   478  111  226  347  436  297  158  260   90  514
 Reordering of NBOs for storage:   105  191  145  495  108  317  231  193  497  291
 Reordering of NBOs for storage:   345  415   55  447  364   65  160  227  565  124
 Reordering of NBOs for storage:   496  380  179  449   77  125  363  577  298  346
 Reordering of NBOs for storage:   516  279  574  562  383  233  157  411  367  448
 Reordering of NBOs for storage:   513  343  485  199  580  370  261   92   62  568
 Reordering of NBOs for storage:    57  238  362  195   67  262  571  344  420  197
 Reordering of NBOs for storage:   198  499   69  196  333  334  327  126  469  394
 Reordering of NBOs for storage:    72  352  230  374  413  173   56   93  479   54
 Reordering of NBOs for storage:   194  366  159  428  326  457  502  416   94  162
 Reordering of NBOs for storage:   368   75  167  210  129  228  161  294  504  192
 Reordering of NBOs for storage:   369  164  412  296  414  311   58  429   59  349
 Reordering of NBOs for storage:   190  397   71  544  128  460  556  176   66  295
 Reordering of NBOs for storage:   466  163  165  229  384  264  463  180  372   91
 Reordering of NBOs for storage:   551  313  263  381  560  213  208  378  273  375
 Reordering of NBOs for storage:   168  554  548  266  465  201   64  143  259  539
 Reordering of NBOs for storage:   177  417  330  557  396  452  270  205  242  498
 Reordering of NBOs for storage:   455  140  146  127  515  483  500  487  517  434
 Reordering of NBOs for storage:   276  232  312  331  166  480  134  282  106  171
 Reordering of NBOs for storage:   519  112  265  103  100  109  403  187  338  431
 Reordering of NBOs for storage:    80  301  216  321   81  183  525  245   82  248
 Reordering of NBOs for storage:   236  218  239  341  315  182  324  400  406  217
 Reordering of NBOs for storage:   437  304  354  303   83  528  508  188  184  439
 Reordering of NBOs for storage:   409  355  442   63  222  387  422  472  392  477
 Reordering of NBOs for storage:   507  510  475  476  493  186  185  307  391   84
 Reordering of NBOs for storage:   348  357  492  471  425  170  358  473  337  490
 Reordering of NBOs for storage:   494  474  306  423  491  390  441  388  386   85
 Reordering of NBOs for storage:    61   86  509  320  524  339  389  284  219  511
 Reordering of NBOs for storage:   220  130  323  443  340  322  305  221  408  290
 Reordering of NBOs for storage:   405  426  527  356  202  440  148  526  150  149
 Reordering of NBOs for storage:   424  286  153  241  268  278  133  285  132  407
 Reordering of NBOs for storage:   288  287  152  151  289  269  154  137  566  572
 Reordering of NBOs for storage:   563  575  569  581  578  234   98   95  253  117
 Reordering of NBOs for storage:   115   99  256  251  119  169  255  114  247  120
 Reordering of NBOs for storage:   254  250  118  116  214  200  252  587  584  583
 Reordering of NBOs for storage:   591  588  586  590  585  589  542  385  181  373
 Reordering of NBOs for storage:   382  558  555  376  549  561  552  470  379  435
 Reordering of NBOs for storage:   458  178  172  461  404  175   79  486  215  464
 Reordering of NBOs for storage:   467   73  209  203   70  398   78  212  206   76
 Reordering of NBOs for storage:   505  521  523  438  319  432  419  401  351  506
 Reordering of NBOs for storage:   318  336  418  421  489   68  332  316  503  300
 Reordering of NBOs for storage:   302  350  353  488  299  520  335   74  207  271
 Reordering of NBOs for storage:   147  277  283  274  135  280  141  138  144  564
 Reordering of NBOs for storage:   567  573  576  545  570  582  579  535  540  243
 Reordering of NBOs for storage:   107  113  240  246  104  249  110  237  101  174
 Reordering of NBOs for storage:   377  453  136  272  541  536  546  102  235  543
 Reordering of NBOs for storage:   538  537
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  
 Labels of output orbitals:  BD  BD  BD  LP  LP  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  
 Labels of output orbitals:  LP  LP  LP  LP  LP  BD  LP  LP  BD* BD* LP* BD* LP* LP* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* LP* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 1\1\GINC-LONG-70A4001LUX\SP\UB3PW91\6-311++G(3df,3pd)\C5H10Cu1N2O2(2+,
 2)\LONG\28-Jun-2020\0\\# b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) ge
 om=connectivity\\5h8x\\2,2\C,0,3.653515,2.722964,0.983641\O,0,3.02938,
 1.836251,1.626649\N,0,3.001783,3.688235,0.249862\C,0,1.544867,3.788352
 ,0.188624\C,0,0.939167,3.114924,-1.050966\O,0,1.317198,1.94933,-1.4103
 88\N,0,-0.026733,3.803707,-1.698001\H,0,1.124135,3.252477,1.046469\H,0
 ,1.246395,4.841739,0.252615\H,0,3.554295,4.363626,-0.264125\H,0,-0.299
 847,4.709183,-1.330194\C,0,-0.853272,3.240458,-2.781166\H,0,-0.8631,3.
 921282,-3.639416\H,0,-0.421454,2.283768,-3.080662\H,0,-1.873981,3.0762
 16,-2.418198\C,0,5.17206,2.802757,0.993442\H,0,5.51113,3.046467,2.0070
 7\H,0,5.584902,1.821156,0.738694\H,0,5.57249,3.551329,0.301475\Cu,0,0.
 668806,0.219918,-0.115886\\Version=ES64L-G09RevD.01\State=2-A\HF=-2096
 .2802823\S2=0.761638\S2-1=0.\S2A=0.750077\RMSD=8.602e-09\Dipole=-0.026
 6799,1.2021053,0.2245567\Quadrupole=11.3053872,3.1513272,-14.4567144,5
 .8389546,15.141888,-4.3506516\PG=C01 [X(C5H10Cu1N2O2)]\\@


 SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE:

 TO DO IS TO BE  -- SOCRATES
 TO BE IS TO DO  -- SARTRE
 OO BE DO BE DO  -- SINATRA
 Job cpu time:       0 days  2 hours 27 minutes 37.7 seconds.
 File lengths (MBytes):  RWF=    346 Int=      0 D2E=      0 Chk=     18 Scr=      1
 Normal termination of Gaussian 09 at Sun Jun 28 04:57:09 2020.
